[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C29H38O2 — CID 11868030

IUPAC[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC=C(C=Cc5ccccc5)[C@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H38O2/c1-20(30)31-24-15-17-29(3)23(19-24)11-13-25-26-14-12-22(28(26,2)18-16-27(25)29)10-9-21-7-5-4-6-8-21/h4-10,12,23-27H,11,13-19H2,1-3H3/t23-,24+,25+,26-,27+,28+,29+/m1/s1
InChIKeyFLDVEKQSXXBPDV-LKGJHBAFSA-N
MW418.62 g/mol
LogP7.21
Rot. Bonds3

About [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11868030) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11868030
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC=C(C=Cc5ccccc5)[C@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H38O2/c1-20(30)31-24-15-17-29(3)23(19-24)11-13-25-26-14-12-22(28(26,2)18-16-27(25)29)10-9-21-7-5-4-6-8-21/h4-10,12,23-27H,11,13-19H2,1-3H3/t23-,24+,25+,26-,27+,28+,29+/m1/s1
InChIKeyFLDVEKQSXXBPDV-LKGJHBAFSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[(3S,5S,8S,9S,10S,13S,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11911340
[(3S,5S,8S,9R,10S,13R,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124907359
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915107
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812
[(3R,5S,8R,9S,10S,13R,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027815

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11868030) is [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC=C(C=Cc5ccccc5)[C@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is FLDVEKQSXXBPDV-LKGJHBAFSA-N. The full InChI is InChI=1S/C29H38O2/c1-20(30)31-24-15-17-29(3)23(19-24)11-13-25-26-14-12-22(28(26,2)18-16-27(25)29)10-9-21-7-5-4-6-8-21/h4-10,12,23-27H,11,13-19H2,1-3H3/t23-,24+,25+,26-,27+,28+,29+/m1/s1.
What are the key properties of [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 418.62 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11868030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).