(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C34H56O2 — CID 25009045

IUPAC(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12
InChIInChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,22-26,30-33,35-36H,6-14,17-21H2,1-5H3/t24-,25-,26?,30?,31?,32+,33?,34+/m1/s1
InChIKeyKGBNWZKPVRGBBX-BXUWDOSZSA-N
MW496.82 g/mol
LogP9.27
Rot. Bonds12

About (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 25009045) has the molecular formula C34H56O2 and a molecular weight of 496.82 g/mol. Its IUPAC name is (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID25009045
Molecular FormulaC34H56O2
Molecular Weight496.82 g/mol
Exact Mass496.43
IUPAC Name(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12
InChIInChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,22-26,30-33,35-36H,6-14,17-21H2,1-5H3/t24-,25-,26?,30?,31?,32+,33?,34+/m1/s1
InChIKeyKGBNWZKPVRGBBX-BXUWDOSZSA-N
XLogP9.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(7R,8R,9S,13S,14S,17S)-13-methyl-7-undec-10-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 14280045
(7R,8R,9S,13S,14S,17S)-13-methyl-7-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10662947
13-methyl-7-[3-[[3-[2-(methylamino)propyl]cyclobutyl]amino]propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 177015225
2-[2-[2-[4-[(7R,8R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetic acid
CID 138612080
(7R)-13-methyl-7-[9-(5,5,5-trifluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 118443903
9-[(7R,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl ethanimidothioate
CID 89029768
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 146358380
N-butyl-11-[(7R,13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
CID 118525844
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605

Frequently Asked Questions

What is the IUPAC name of (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 25009045) is (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3O)C12.
What is the InChIKey of (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KGBNWZKPVRGBBX-BXUWDOSZSA-N. The full InChI is InChI=1S/C34H56O2/c1-23(2)9-6-10-24(3)11-7-12-25(4)13-8-14-26-21-27-22-28(35)15-16-29(27)30-19-20-34(5)31(33(26)30)17-18-32(34)36/h15-16,22-26,30-33,35-36H,6-14,17-21H2,1-5H3/t24-,25-,26?,30?,31?,32+,33?,34+/m1/s1.
What are the key properties of (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 496.82 g/mol, XLogP of 9.27, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S,17S)-13-methyl-7-[(4R,8R)-4,8,12-trimethyltridecyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 25009045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).