[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C25H34O5 — CID 10525868

IUPAC[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)[C@H]1OC(C)=O
InChIInChI=1S/C25H34O5/c1-14(26)18-8-9-19-17-6-7-21-23(30-16(3)28)22(29-15(2)27)11-13-25(21,5)20(17)10-12-24(18,19)4/h7-8,17,19-20,22-23H,6,9-13H2,1-5H3/t17-,19-,20-,22-,23+,24+,25+/m0/s1
InChIKeyIRSQRPZAXOEOGT-GVSGDTRVSA-N
MW414.54 g/mol
LogP4.55
Rot. Bonds3

About [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10525868) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10525868
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)[C@H]1OC(C)=O
InChIInChI=1S/C25H34O5/c1-14(26)18-8-9-19-17-6-7-21-23(30-16(3)28)22(29-15(2)27)11-13-25(21,5)20(17)10-12-24(18,19)4/h7-8,17,19-20,22-23H,6,9-13H2,1-5H3/t17-,19-,20-,22-,23+,24+,25+/m0/s1
InChIKeyIRSQRPZAXOEOGT-GVSGDTRVSA-N
XLogP4.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
[(4S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 68781188
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
[(2S,3R,4R,5S,8S,9R,10R,13S,14R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162870877
[(5R,8S,9S,10R,13S,14S)-17-acetyl-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102585181
1-[(8S,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 69040252
[(3S,8S,9R,10R,13S,14S)-17-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11898469
1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102444971
[(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11871974

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10525868) is [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is IRSQRPZAXOEOGT-GVSGDTRVSA-N. The full InChI is InChI=1S/C25H34O5/c1-14(26)18-8-9-19-17-6-7-21-23(30-16(3)28)22(29-15(2)27)11-13-25(21,5)20(17)10-12-24(18,19)4/h7-8,17,19-20,22-23H,6,9-13H2,1-5H3/t17-,19-,20-,22-,23+,24+,25+/m0/s1.
What are the key properties of [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 414.54 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,8R,9S,10R,13S,14S)-17-acetyl-4-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10525868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).