methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C29H40O4 — CID 125113340

IUPACmethyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](Oc5ccccc5)CC[C@@H]4[C@@H]3CC(=O)[C@H]21
InChIInChI=1S/C29H40O4/c1-18(8-15-28(31)32-2)22-13-14-25-24-11-9-19-16-21(33-20-6-4-3-5-7-20)10-12-23(19)26(24)17-27(30)29(22)25/h3-7,18-19,21-26,29H,8-17H2,1-2H3/t18-,19+,21+,22-,23-,24-,25+,26-,29-/m0/s1
InChIKeyMWOKEIBFVFMCKD-JOUFWUORSA-N
MW452.64 g/mol
LogP6.08
Rot. Bonds6

About methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 125113340) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID125113340
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Namemethyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](Oc5ccccc5)CC[C@@H]4[C@@H]3CC(=O)[C@H]21
InChIInChI=1S/C29H40O4/c1-18(8-15-28(31)32-2)22-13-14-25-24-11-9-19-16-21(33-20-6-4-3-5-7-20)10-12-23(19)26(24)17-27(30)29(22)25/h3-7,18-19,21-26,29H,8-17H2,1-2H3/t18-,19+,21+,22-,23-,24-,25+,26-,29-/m0/s1
InChIKeyMWOKEIBFVFMCKD-JOUFWUORSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4S)-4-[(3R,5R,8R,9R,10S,13R,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125113339
methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 57362749
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080
[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 100674296
[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99594712
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 100674308
[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611
methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 77271373
methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
CID 70954099
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-phenylmethoxyethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141021760

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 125113340) is methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](Oc5ccccc5)CC[C@@H]4[C@@H]3CC(=O)[C@H]21.
What is the InChIKey of methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is MWOKEIBFVFMCKD-JOUFWUORSA-N. The full InChI is InChI=1S/C29H40O4/c1-18(8-15-28(31)32-2)22-13-14-25-24-11-9-19-16-21(33-20-6-4-3-5-7-20)10-12-23(19)26(24)17-27(30)29(22)25/h3-7,18-19,21-26,29H,8-17H2,1-2H3/t18-,19+,21+,22-,23-,24-,25+,26-,29-/m0/s1.
What are the key properties of methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 452.64 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 125113340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).