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2D Structure
Also known as: Cholesterol-13c2, 78887-48-6, Dtxsid00486648, Hy-n0322s5, Cs-0375988, Cholesterol-3,4-13c2, s & p tested, 99 atom % 13c
Molecular Formula
C27H46O
Molecular Weight
388.6  g/mol
InChI Key
HVYWMOMLDIMFJA-WKKCFSIESA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
2.1.2 InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i17+1,21+1
2.1.3 InChI Key
HVYWMOMLDIMFJA-WKKCFSIESA-N
2.1.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
2.1.5 Isomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[13C@@H]([13CH2]4)O)C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Cholesterol-13c2

2. 78887-48-6

3. Dtxsid00486648

4. Hy-n0322s5

5. Cs-0375988

6. Cholesterol-3,4-13c2, S & P Tested, 99 Atom % 13c

2.3 Create Date
2007-02-07
3 Chemical and Physical Properties
Molecular Weight 388.6 g/mol
Molecular Formula C27H46O
XLogP38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass388.361575757 g/mol
Monoisotopic Mass388.361575757 g/mol
Topological Polar Surface Area20.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity591
Isotope Atom Count2
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1