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

C37H54O4 — CID 101344015

IUPAC[(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@H](C)[C@@H](O)[C@H](OCc4ccccc4)[C@@H](C)C(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C37H54O4/c1-23(2)24(3)35(40-22-27-11-9-8-10-12-27)34(39)25(4)31-15-16-32-30-14-13-28-21-29(41-26(5)38)17-19-36(28,6)33(30)18-20-37(31,32)7/h8-13,15,23-25,29-30,32-35,39H,14,16-22H2,1-7H3/t24-,25+,29-,30-,32-,33-,34+,35+,36-,37+/m0/s1
InChIKeySWDMASCOCPRLEN-UNAPMANRSA-N
MW562.84 g/mol
LogP8.29
Rot. Bonds9

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

[(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 101344015) has the molecular formula C37H54O4 and a molecular weight of 562.84 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID101344015
Molecular FormulaC37H54O4
Molecular Weight562.84 g/mol
Exact Mass562.40
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@H](C)[C@@H](O)[C@H](OCc4ccccc4)[C@@H](C)C(C)C)=CC[C@@H]32)C1
InChIInChI=1S/C37H54O4/c1-23(2)24(3)35(40-22-27-11-9-8-10-12-27)34(39)25(4)31-15-16-32-30-14-13-28-21-29(41-26(5)38)17-19-36(28,6)33(30)18-20-37(31,32)7/h8-13,15,23-25,29-30,32-35,39H,14,16-22H2,1-7H3/t24-,25+,29-,30-,32-,33-,34+,35+,36-,37+/m0/s1
InChIKeySWDMASCOCPRLEN-UNAPMANRSA-N
XLogP8.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11871974
(2S,3S)-3-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylmethoxybutan-2-ol
CID 11813756
[(2S)-1-phenylpropan-2-yl] (3S,8S,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]phenanthrene-17-carboxylate
CID 102018384
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[(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
1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71478968
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-1-phenylpropan-2-yl]sulfanylcarbonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11060092
[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]sulfanylcarbonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101234986
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
[(3S,8R,9S,10R,13R,14S,17S)-17-[(1R)-1-hydroxyethyl]-10-methyl-13-(phenylsulfanylmethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101222035
[(3R,8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124768834
[(3S,8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162941768

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 101344015) is [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@H](C)[C@@H](O)[C@H](OCc4ccccc4)[C@@H](C)C(C)C)=CC[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SWDMASCOCPRLEN-UNAPMANRSA-N. The full InChI is InChI=1S/C37H54O4/c1-23(2)24(3)35(40-22-27-11-9-8-10-12-27)34(39)25(4)31-15-16-32-30-14-13-28-21-29(41-26(5)38)17-19-36(28,6)33(30)18-20-37(31,32)7/h8-13,15,23-25,29-30,32-35,39H,14,16-22H2,1-7H3/t24-,25+,29-,30-,32-,33-,34+,35+,36-,37+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 562.84 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-17-[(2R,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-phenylmethoxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 101344015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).