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

C24H36O2 — CID 163030541

IUPAC(8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h8,16-18H,7,9-14H2,1-6H3/t16-,17+,18-,22-,23-,24+/m1/s1
InChIKeyXITWYGYWFIVTIE-KNGVNFKHSA-N
MW356.55 g/mol
LogP5.75
Rot. Bonds1

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

(8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163030541) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID163030541
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name(8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h8,16-18H,7,9-14H2,1-6H3/t16-,17+,18-,22-,23-,24+/m1/s1
InChIKeyXITWYGYWFIVTIE-KNGVNFKHSA-N
XLogP5.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 124912186
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
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16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176
CID 59202724
CID 59202724
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CID 70657816
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[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22296413
(8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
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(9S,11R,13R,14R,17S)-17-acetyl-11,14-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70987738

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 163030541) is (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XITWYGYWFIVTIE-KNGVNFKHSA-N. The full InChI is InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h8,16-18H,7,9-14H2,1-6H3/t16-,17+,18-,22-,23-,24+/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 356.55 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163030541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).