(6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one

C29H46O2 — CID 70116139

IUPAC(6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
SMILESCC(C)C(=O)CC[C@@H](C)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C29H46O2/c1-18(2)24(30)12-8-19(3)21-10-11-22-20-9-13-25-27(4,5)26(31)15-17-29(25,7)23(20)14-16-28(21,22)6/h10-11,18-19,21-22,25-26,31H,8-9,12-17H2,1-7H3/t19-,21-,22-,25+,26?,28-,29-/m1/s1
InChIKeyAUTVHGTVTVUZQK-HFAZSGOASA-N
MW426.69 g/mol
LogP7.12
Rot. Bonds5

About (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one

(6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one (PubChem CID 70116139) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one.

Molecular Properties

Compound Name(6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
PubChem CID70116139
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
SMILESCC(C)C(=O)CC[C@@H](C)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C29H46O2/c1-18(2)24(30)12-8-19(3)21-10-11-22-20-9-13-25-27(4,5)26(31)15-17-29(25,7)23(20)14-16-28(21,22)6/h10-11,18-19,21-22,25-26,31H,8-9,12-17H2,1-7H3/t19-,21-,22-,25+,26?,28-,29-/m1/s1
InChIKeyAUTVHGTVTVUZQK-HFAZSGOASA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one with MolForge

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Related Compounds

(6R)-6-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 24862540
(3S,5S,10S,13R,14S,17S)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-phenyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthrene
CID 141028780
cyclohexyl (4R)-4-[(10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 70191755
(10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 139936810
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6440614
(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
CID 122403975
(3R,4R,4aS,6bS,9R,10aS,11bR)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
CID 163065069
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341
[(2S,5S,12S,16R)-2,6,6,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-5-tetracyclo[9.7.0.02,8.012,16]octadeca-1(11),13-dienyl] benzoate
CID 142026479
2-[(5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 50991315
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 22298938
3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 74427964

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one?
The IUPAC name of (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one (CID 70116139) is (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one.
What is the SMILES notation for (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one?
The canonical SMILES for (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one is CC(C)C(=O)CC[C@@H](C)[C@H]1C=C[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one?
The InChIKey is AUTVHGTVTVUZQK-HFAZSGOASA-N. The full InChI is InChI=1S/C29H46O2/c1-18(2)24(30)12-8-19(3)21-10-11-22-20-9-13-25-27(4,5)26(31)15-17-29(25,7)23(20)14-16-28(21,22)6/h10-11,18-19,21-22,25-26,31H,8-9,12-17H2,1-7H3/t19-,21-,22-,25+,26?,28-,29-/m1/s1.
What are the key properties of (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one?
(6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one has a molecular weight of 426.69 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one is sourced from PubChem (CID 70116139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).