[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H44O4 — CID 10950549

IUPAC[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H]5O[C@H]5C(=O)C(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H44O4/c1-16(2)25(31)27-26(33-27)17(3)22-9-10-23-21-8-7-19-15-20(32-18(4)30)11-13-28(19,5)24(21)12-14-29(22,23)6/h7,16-17,20-24,26-27H,8-15H2,1-6H3/t17-,20?,21-,22+,23-,24-,26-,27-,28-,29+/m0/s1
InChIKeyWMCPOBMPHGJEJM-XZJKIZIFSA-N
MW456.67 g/mol
LogP6.13
Rot. Bonds5

About [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10950549) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-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,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10950549
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H]5O[C@H]5C(=O)C(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H44O4/c1-16(2)25(31)27-26(33-27)17(3)22-9-10-23-21-8-7-19-15-20(32-18(4)30)11-13-28(19,5)24(21)12-14-29(22,23)6/h7,16-17,20-24,26-27H,8-15H2,1-6H3/t17-,20?,21-,22+,23-,24-,26-,27-,28-,29+/m0/s1
InChIKeyWMCPOBMPHGJEJM-XZJKIZIFSA-N
XLogP6.13
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14332501
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599
[(3S,8S,9S,10R,13S,14S,17R)-17-[(1R)-1-cyanoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572243
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
[(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162953778
[(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
[17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 4043315
methyl 3-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 12918525
(4R)-4-[(3S,8R,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124900875

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-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,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10950549) is [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-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,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-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,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H]5O[C@H]5C(=O)C(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is WMCPOBMPHGJEJM-XZJKIZIFSA-N. The full InChI is InChI=1S/C29H44O4/c1-16(2)25(31)27-26(33-27)17(3)22-9-10-23-21-8-7-19-15-20(32-18(4)30)11-13-28(19,5)24(21)12-14-29(22,23)6/h7,16-17,20-24,26-27H,8-15H2,1-6H3/t17-,20?,21-,22+,23-,24-,26-,27-,28-,29+/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-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 456.67 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,3R)-3-(2-methylpropanoyl)oxiran-2-yl]ethyl]-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 10950549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).