Cholesterol-3,4-13C2

Synopsis, Chemistry

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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

Cholesterol-3,4-13C2

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 Formula	C₂₇H₄₆O
Molecular Weight	388.6 g/mol
XLogP3	8.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	388.361575757 g/mol
Monoisotopic Mass	388.361575757 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	591
Isotope Atom Count	2
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1