Cholestane-3b,5a,6b-triol

CAS

1253-84-5

Catalog Number

ACM1253845

Category

Steroidal Compounds

Molecular Weight

420.68

Molecular Formula

C₂₇H₄₈O₃

MSDS COA Spec Sheet

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Specification

Synonyms

3beta,5alpha,6beta-Trihydroxycholestane; 3beta,5alpha,6beta-Cholestanetriol; Cholestane-3beta,5alpha,6beta-triol; Cholesta-3beta,5alpha,6beta-triol; cholestanetriol; 5alpha,6beta-Dihydroxycholestanol; 5alpha-cholestane-3beta,5,6beta-triol; (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol;

IUPAC Name

(3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C

InChI Key

YMMFNKXZULYSOQ-RUXQDQFYSA-N

Boiling Point

515.7ºC at 760mmHg

Flash Point

212.5ºC

Density

1.065g/cm³

Exact Mass

420.36000

Hazard Statements

Xn: Harmful;

Safety Description

What is the molecular formula of cholestane-3β,5α,6β-triol?

The molecular formula of cholestane-3β,5α,6β-triol is C27H48O3.

What is the molecular weight of cholestane-3β,5α,6β-triol?

The molecular weight of cholestane-3β,5α,6β-triol is 420.7 g/mol.

When was cholestane-3β,5α,6β-triol created in PubChem?

Cholestane-3β,5α,6β-triol was created in PubChem on March 26, 2005.

What is the IUPAC name of cholestane-3β,5α,6β-triol?

The IUPAC name of cholestane-3β,5α,6β-triol is (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol.

What is the InChI of cholestane-3β,5α,6β-triol?

The InChI of cholestane-3β,5α,6β-triol is InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1.

What is the molecular formula of cholestane-3β,5α,6β-triol according to PubChem?

The molecular formula of cholestane-3β,5α,6β-triol according to PubChem is C27H48O3.

What is the canonical SMILES of cholestane-3β,5α,6β-triol?

The canonical SMILES of cholestane-3β,5α,6β-triol is CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C.

How many hydrogen bond donor counts does cholestane-3β,5α,6β-triol have?

Cholestane-3β,5α,6β-triol has 3 hydrogen bond donor counts.

What is the topological polar surface area of cholestane-3β,5α,6β-triol?

The topological polar surface area of cholestane-3β,5α,6β-triol is 60.7Å².

What is the CAS number of cholestane-3β,5α,6β-triol?

The CAS number of cholestane-3β,5α,6β-triol is 1253-84-5.