[(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H38O5 — CID 11730323

IUPAC[(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1ccc(CO[C@@H]2CC(=O)[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@H]23)cc1
InChIInChI=1S/C29H38O5/c1-18(30)34-22-11-13-28(2)20(15-22)7-10-23-24(28)12-14-29(3)26(31)16-25(27(23)29)33-17-19-5-8-21(32-4)9-6-19/h5-9,22-25,27H,10-17H2,1-4H3/t22-,23+,24-,25+,27+,28-,29+/m0/s1
InChIKeyUPHMCRAXAQLMIH-FAYBTRNCSA-N
MW466.62 g/mol
LogP5.65
Rot. Bonds5

About [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11730323) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11730323
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name[(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1ccc(CO[C@@H]2CC(=O)[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@H]23)cc1
InChIInChI=1S/C29H38O5/c1-18(30)34-22-11-13-28(2)20(15-22)7-10-23-24(28)12-14-29(3)26(31)16-25(27(23)29)33-17-19-5-8-21(32-4)9-6-19/h5-9,22-25,27H,10-17H2,1-4H3/t22-,23+,24-,25+,27+,28-,29+/m0/s1
InChIKeyUPHMCRAXAQLMIH-FAYBTRNCSA-N
XLogP5.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 123381269
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 144634886
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6111163
[(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 175765544
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
[(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154369663
(17-acetyl-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541144
[(8R,9S,10R,13S,14S,17R)-17-bromo-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91146888
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 11730323) is [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is COc1ccc(CO[C@@H]2CC(=O)[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@H]23)cc1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is UPHMCRAXAQLMIH-FAYBTRNCSA-N. The full InChI is InChI=1S/C29H38O5/c1-18(30)34-22-11-13-28(2)20(15-22)7-10-23-24(28)12-14-29(3)26(31)16-25(27(23)29)33-17-19-5-8-21(32-4)9-6-19/h5-9,22-25,27H,10-17H2,1-4H3/t22-,23+,24-,25+,27+,28-,29+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 466.62 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11730323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).