[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate

C29H42O6 — CID 57240011

IUPAC[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate
SMILESCCCC(=O)OC1(OC(=O)CCC)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C29H42O6/c1-6-8-24(32)34-29(35-25(33)9-7-2)17-23-21-11-10-19-16-20(31)12-14-27(19,4)22(21)13-15-28(23,5)26(29)18(3)30/h16,21-23,26H,6-15,17H2,1-5H3/t21-,22+,23+,26-,27+,28+/m1/s1
InChIKeyLPPXAONTSVYLQU-ORZTVLAMSA-N
MW486.65 g/mol
LogP5.72
Rot. Bonds7

About [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate

[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate (PubChem CID 57240011) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate
PubChem CID57240011
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate
SMILESCCCC(=O)OC1(OC(=O)CCC)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C29H42O6/c1-6-8-24(32)34-29(35-25(33)9-7-2)17-23-21-11-10-19-16-20(31)12-14-27(19,4)22(21)13-15-28(23,5)26(29)18(3)30/h16,21-23,26H,6-15,17H2,1-5H3/t21-,22+,23+,26-,27+,28+/m1/s1
InChIKeyLPPXAONTSVYLQU-ORZTVLAMSA-N
XLogP5.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate
CID 57134646
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 148549931
[(8R,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 24867262
(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate (CID 57240011) is [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate is CCCC(=O)OC1(OC(=O)CCC)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O.
What is the InChIKey of [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate?
The InChIKey is LPPXAONTSVYLQU-ORZTVLAMSA-N. The full InChI is InChI=1S/C29H42O6/c1-6-8-24(32)34-29(35-25(33)9-7-2)17-23-21-11-10-19-16-20(31)12-14-27(19,4)22(21)13-15-28(23,5)26(29)18(3)30/h16,21-23,26H,6-15,17H2,1-5H3/t21-,22+,23+,26-,27+,28+/m1/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate?
[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate has a molecular weight of 486.65 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate is sourced from PubChem (CID 57240011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).