[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

C24H30O4 — CID 3083144

IUPAC[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C24H30O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h6-7,9,13-14,18,20H,8,10-12H2,1-5H3/t14-,18+,20-,22+,23-,24-/m0/s1
InChIKeyKPGPDUKVGHPALY-MTCINIRFSA-N
MW382.50 g/mol
LogP4.35
Rot. Bonds2

About [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 3083144) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID3083144
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C24H30O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h6-7,9,13-14,18,20H,8,10-12H2,1-5H3/t14-,18+,20-,22+,23-,24-/m0/s1
InChIKeyKPGPDUKVGHPALY-MTCINIRFSA-N
XLogP4.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

2-(17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)acetic acid
CID 71340756
(6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 145224577
[(6S,8R,9S,10R,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 53298327
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7214496
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
[(6S,8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121477
[(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121476
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57262576
(8S,10R,13S,14S,17R)-17-acetyl-6-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 70468257
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10135765

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 3083144) is [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KPGPDUKVGHPALY-MTCINIRFSA-N. The full InChI is InChI=1S/C24H30O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h6-7,9,13-14,18,20H,8,10-12H2,1-5H3/t14-,18+,20-,22+,23-,24-/m0/s1.
What are the key properties of [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 382.50 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 3083144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).