3D Mol Similar

22-Epiinotodiol

CAS No.：104987-11-3

Molecular Weight：804.031

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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

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5. Computational chemical data

Molecular Weight：804.031g/mol
Molecular Formula：C_₁₄H_₁₃NO_₂
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

Properties and applications of Tacrolimus Mar 23 2020
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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