(6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one

C27H46O2 — CID 169258842

IUPAC(6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
SMILESCCC(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H46O2/c1-6-20(28)8-7-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-17(2)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t17-,18+,19-,21?,22?,23?,24?,25?,26-,27+/m0/s1
InChIKeyJMEQKVKSAPIROH-VSSXENRSSA-N
MW402.66 g/mol
LogP6.65
Rot. Bonds5

About (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one

(6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one (PubChem CID 169258842) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one.

Molecular Properties

Compound Name(6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
PubChem CID169258842
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
SMILESCCC(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H46O2/c1-6-20(28)8-7-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-17(2)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t17-,18+,19-,21?,22?,23?,24?,25?,26-,27+/m0/s1
InChIKeyJMEQKVKSAPIROH-VSSXENRSSA-N
XLogP6.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one with MolForge

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Related Compounds

4-[(3R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 154516140
(5R)-5-[(3R,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 59080325
(4R)-4-[(3S,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 173051077
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 94828523
4-[(5R,8R,9R,10R,13S,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 138107681
(4R)-4-[(3S,7S,8S,9R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90877147
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168845547
4-[(5S,8S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 134225134
(4R)-4-[(3S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54285959
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162953595
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126672054

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one?
The IUPAC name of (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one (CID 169258842) is (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one.
What is the SMILES notation for (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one?
The canonical SMILES for (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one is CCC(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one?
The InChIKey is JMEQKVKSAPIROH-VSSXENRSSA-N. The full InChI is InChI=1S/C27H46O2/c1-6-20(28)8-7-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-17(2)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t17-,18+,19-,21?,22?,23?,24?,25?,26-,27+/m0/s1.
What are the key properties of (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one?
(6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one has a molecular weight of 402.66 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3S,5S,10S,13R)-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one is sourced from PubChem (CID 169258842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).