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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Organic Intermediate  /  Antibiotic and antimicrobial agents
22-Epiinotodiol structure
22-Epiinotodiol structure

22-Epiinotodiol

CAS No.:104987-11-3
Molecular Weight:804.031
1. Names and Identifiers
1.1 Name
22-Epiinotodiol
1.2 Synonyms

(3Β,22S)-Lanosta-8,24-diene-3,22-diol

1.3 CAS No.
104987-11-3
1.4 CID
46783859
1.5 Molecular Formula
C14H13NO2 (isomer)
1.6 Inchi
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32+,33+,34-,36+,37-,38-,39+,40+,44-/m0/s1
1.7 InChkey
QJJXYPPXXYFBGM-XHCNMJSTSA-N
1.8 Canonical Smiles
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
1.9 Isomers Smiles
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@](O2)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
2. Properties
3.1 Melting point
113-115°C
3.1 Refractive index
1.549
3.1 Vapour pressure
1.73E-35mmHg at 25°C
3.1 Precise Quality
803.48200
3.1 PSA
178.36000
3.1 logP
4.57690
3. Safety and Handling
4.1 Symbol
GHS02, GHS07
4.1 Signal Word
Danger
4.1 Risk Statements
R25;R36/37/38
4.1 Safety Statements
S45;S36;S26
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H225-H302 + H312 + H332-H319
4.1 RIDADR
UN 2811 6
4.1 Caution Statement
P210-P280-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
KD4201200
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H361 Suspected of damaging fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P201 Obtain special instructions before use.

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

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

P314 Get medical advice/attention if you feel unwell.

Storage

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:804.031g/mol
  • Molecular Formula:C14H13NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:803.48197664
  • Monoisotopic Mass:803.48197664
  • Complexity:1480
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:178
  • Heavy Atom Count:57
  • Defined Atom Stereocenter Count:14
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Tacrolimus (FK506, C44H69NO12, CAS registry No. 104987-11-3) is a white or off-white crystalline powder. Its melting point is 113-115 oC, and flash point is 481 oC. Tacrolimus, a hydrophobic macrocyclic lactone, was first isolated in 1985 from the fermentation broth of Streptomyces tsukubaensis, a ...
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