[(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H50O3 — CID 102061164

IUPAC[(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCOC[C@]12CCC(OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C30H50O3/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-22(4)31)14-17-30(23,19-32-6)28(25)15-16-29(26,27)5/h10,20-21,24-28H,7-9,11-19H2,1-6H3/t21-,24?,25+,26-,27+,28+,29-,30-/m1/s1
InChIKeyVATTZKXEVIXTCP-PXDNSXENSA-N
MW458.73 g/mol
LogP7.59
Rot. Bonds8

About [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 102061164) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID102061164
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name[(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCOC[C@]12CCC(OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C30H50O3/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-22(4)31)14-17-30(23,19-32-6)28(25)15-16-29(26,27)5/h10,20-21,24-28H,7-9,11-19H2,1-6H3/t21-,24?,25+,26-,27+,28+,29-,30-/m1/s1
InChIKeyVATTZKXEVIXTCP-PXDNSXENSA-N
XLogP7.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8S,9S,10S,13R,14S,17R)-10-(carbamoyloxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102061165
[10-ethyl-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163575320
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
[(3S,8S,9S,10S,13R,14S,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-10-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 21140457
[(3S,8S,9S,10S,13R,14S,17R)-3-methoxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanol
CID 22296460
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10456147
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate
CID 166170877
(3S,8S,9S,10R,13R,14S,17R)-10-ethyl-3-(methoxymethoxy)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163721888
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate
CID 99570377
[(3R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate
CID 11885812

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 102061164) is [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is COC[C@]12CCC(OC(C)=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12.
What is the InChIKey of [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is VATTZKXEVIXTCP-PXDNSXENSA-N. The full InChI is InChI=1S/C30H50O3/c1-20(2)8-7-9-21(3)26-12-13-27-25-11-10-23-18-24(33-22(4)31)14-17-30(23,19-32-6)28(25)15-16-29(26,27)5/h10,20-21,24-28H,7-9,11-19H2,1-6H3/t21-,24?,25+,26-,27+,28+,29-,30-/m1/s1.
What are the key properties of [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 458.73 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13R,14S,17R)-10-(methoxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 102061164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).