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

C31H40O4 — CID 102066985

IUPAC[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)cc1
InChIInChI=1S/C31H40O4/c1-5-18-34-23-9-6-21(7-10-23)29(33)35-24-14-16-30(3)22(19-24)8-11-25-27-13-12-26(20(2)32)31(27,4)17-15-28(25)30/h5-10,24-28H,1,11-19H2,2-4H3/t24?,25-,26+,27-,28-,30-,31+/m0/s1
InChIKeyMMCAZHPZNKTSHY-YAYWFUNRSA-N
MW476.66 g/mol
LogP6.94
Rot. Bonds6

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

[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate (PubChem CID 102066985) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate
PubChem CID102066985
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Name[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)cc1
InChIInChI=1S/C31H40O4/c1-5-18-34-23-9-6-21(7-10-23)29(33)35-24-14-16-30(3)22(19-24)8-11-25-27-13-12-26(20(2)32)31(27,4)17-15-28(25)30/h5-10,24-28H,1,11-19H2,2-4H3/t24?,25-,26+,27-,28-,30-,31+/m0/s1
InChIKeyMMCAZHPZNKTSHY-YAYWFUNRSA-N
XLogP6.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate
CID 11187844
bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate
CID 53468674
(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-iodobenzoate
CID 3657674
CID 59761024
CID 59761024
ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59006261
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate
CID 67415614
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 91345915
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphite
CID 23629617
1-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11036531
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate (CID 102066985) is [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)cc1.
What is the InChIKey of [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate?
The InChIKey is MMCAZHPZNKTSHY-YAYWFUNRSA-N. The full InChI is InChI=1S/C31H40O4/c1-5-18-34-23-9-6-21(7-10-23)29(33)35-24-14-16-30(3)22(19-24)8-11-25-27-13-12-26(20(2)32)31(27,4)17-15-28(25)30/h5-10,24-28H,1,11-19H2,2-4H3/t24?,25-,26+,27-,28-,30-,31+/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate?
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate has a molecular weight of 476.66 g/mol, XLogP of 6.94, 6 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,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 102066985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).