(1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H50O2 — CID 162982516

IUPAC(1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22-,23+,26+,28-,29+,30+/m0/s1
InChIKeyFEAAYJYTVFABGY-ZULSOYOJSA-N
MW442.73 g/mol
LogP7.59
Rot. Bonds5

About (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162982516) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID162982516
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22-,23+,26+,28-,29+,30+/m0/s1
InChIKeyFEAAYJYTVFABGY-ZULSOYOJSA-N
XLogP7.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-3,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
CID 57262179
butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 145088182
[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate
CID 123699643
(3R,8R,9S,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162941497
(1S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70568750
(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 131876103
ethyl 2-[methyl-[2-[[(3S,8R,9S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]acetate
CID 163737091
(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 175233549
(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 54267291
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one
CID 174400423
3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 58289285
(1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583072

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162982516) is (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FEAAYJYTVFABGY-ZULSOYOJSA-N. The full InChI is InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22-,23+,26+,28-,29+,30+/m0/s1.
What are the key properties of (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 442.73 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162982516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).