[(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate

C31H48O6 — CID 100965129

IUPAC[(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H48O6/c1-18(8-7-12-29(3,4)37-28(36)14-19(2)32)21-9-10-22-20-15-25(33)24-16-26(34)27(35)17-31(24,6)23(20)11-13-30(21,22)5/h15-16,18-19,21-23,26-27,32,34-35H,7-14,17H2,1-6H3/t18-,19?,21-,22+,23+,26+,27-,30-,31-/m1/s1
InChIKeyHVGPOQMKFKPULV-ZAMQEXIGSA-N
MW516.72 g/mol
LogP4.90
Rot. Bonds8

About [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate

[(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate (PubChem CID 100965129) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate
PubChem CID100965129
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name[(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate
SMILESCC(O)CC(=O)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H48O6/c1-18(8-7-12-29(3,4)37-28(36)14-19(2)32)21-9-10-22-20-15-25(33)24-16-26(34)27(35)17-31(24,6)23(20)11-13-30(21,22)5/h15-16,18-19,21-23,26-27,32,34-35H,7-14,17H2,1-6H3/t18-,19?,21-,22+,23+,26+,27-,30-,31-/m1/s1
InChIKeyHVGPOQMKFKPULV-ZAMQEXIGSA-N
XLogP4.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate?
The IUPAC name of [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate (CID 100965129) is [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate.
What is the SMILES notation for [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate?
The canonical SMILES for [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate is CC(O)CC(=O)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate?
The InChIKey is HVGPOQMKFKPULV-ZAMQEXIGSA-N. The full InChI is InChI=1S/C31H48O6/c1-18(8-7-12-29(3,4)37-28(36)14-19(2)32)21-9-10-22-20-15-25(33)24-16-26(34)27(35)17-31(24,6)23(20)11-13-30(21,22)5/h15-16,18-19,21-23,26-27,32,34-35H,7-14,17H2,1-6H3/t18-,19?,21-,22+,23+,26+,27-,30-,31-/m1/s1.
What are the key properties of [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate?
[(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate has a molecular weight of 516.72 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(2R,3S,9S,10R,13R,14R,17R)-2,3-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl] 3-hydroxybutanoate is sourced from PubChem (CID 100965129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).