[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate

C31H50O6 — CID 10414283

IUPAC[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC(CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
InChIInChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23-,24-,25-,26-,27-,30-,31+/m0/s1
InChIKeyCFMOEGAYJQXZMT-CPRASWMJSA-N
MW518.74 g/mol
LogP5.42
Rot. Bonds6

About [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate

[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate (PubChem CID 10414283) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate
PubChem CID10414283
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC(CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
InChIInChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23-,24-,25-,26-,27-,30-,31+/m0/s1
InChIKeyCFMOEGAYJQXZMT-CPRASWMJSA-N
XLogP5.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate (CID 10414283) is [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CCC(CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@]12C.
What is the InChIKey of [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate?
The InChIKey is CFMOEGAYJQXZMT-CPRASWMJSA-N. The full InChI is InChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23-,24-,25-,26-,27-,30-,31+/m0/s1.
What are the key properties of [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate?
[(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate has a molecular weight of 518.74 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 10414283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).