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Levorphanol Glucuronide structure
Levorphanol Glucuronide structure

Levorphanol Glucuronide

Iupac Name:[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CAS No.:33069-62-4
Molecular Weight:858.949
1. Names and Identifiers
1.1 Name
Levorphanol Glucuronide
1.2 CAS No.
33069-62-4
1.3 CID
36314
1.4 Molecular Formula
C11H15N3S (isomer)
1.5 Inchi
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
1.6 InChkey
RCINICONZNJXQF-MZXODVADSA-N
1.7 Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
1.8 Isomers Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
2. Properties
3.1 Density
1.249±0.06 g/cm3(Predicted)
3.1 Melting point
213-216℃
3.1 Refractive index
-49 ° (C=1, MeOH)
3.1 Precise Quality
853.33100
3.1 PSA
221.29000
3.1 logP
4.12660
3. Safety and Handling
4.1 Symbol
GHS05, GHS07, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R40;R41
4.1 Safety Statements
S26;S36/37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H315-H317-H318-H334-H335-H341-H361
4.1 RIDADR
1544
4.1 Caution Statement
P261-P280-P284-P304 + P340-P305 + P351 + P338 + P310-P342 + P311
4.1 WGK Germany
3
4.1 RTECS
DA8340700
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

H335 May cause respiratory irritation

H361 Suspected of damaging fertility or the unborn child

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:858.949g/mol
  • Molecular Formula:C11H15N3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:853.33095530
  • Monoisotopic Mass:853.33095530
  • Complexity:1790
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:221
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:11
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Paclitaxel is a drug originally found in the bark of the Pacific Yew Tree. It binds to tubulin and thereby interferes with microtubules and their many functions, including in mitotic spindles. A lot of cell functions depend on functioning microtubules so cells die soon after exposure. For further i...
  • Paclitaxel is a chemotherapeutic agent marketed under the brand name Taxol among others. Used as a treatment for various cancers, paclitaxel is a mitotic inhibitor that was first isolated in 1971 from the bark of the Pacific yew tree which contains endophytic fungi that synthesize paclitaxel. It is...
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