[(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate

C36H50O7 — CID 22296220

IUPAC[(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate
SMILESCC(=O)OC1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CCC(C)(C)O)OC(=O)c3ccccc3)CC[C@@]12O
InChIInChI=1S/C36H50O7/c1-22(31(15-16-33(3,4)40)43-32(39)24-10-8-7-9-11-24)26-14-19-36(41)28-21-30(38)29-20-25(42-23(2)37)12-17-34(29,5)27(28)13-18-35(26,36)6/h7-11,21-22,25-27,29,31,40-41H,12-20H2,1-6H3/t22-,25?,26+,27-,29?,31?,34+,35+,36+/m0/s1
InChIKeyVDQANXNZEYOOST-ZFMQHBDZSA-N
MW594.79 g/mol
LogP6.20
Rot. Bonds8

About [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate

[(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate (PubChem CID 22296220) has the molecular formula C36H50O7 and a molecular weight of 594.79 g/mol. Its IUPAC name is [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate
PubChem CID22296220
Molecular FormulaC36H50O7
Molecular Weight594.79 g/mol
Exact Mass594.36
IUPAC Name[(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate
SMILESCC(=O)OC1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CCC(C)(C)O)OC(=O)c3ccccc3)CC[C@@]12O
InChIInChI=1S/C36H50O7/c1-22(31(15-16-33(3,4)40)43-32(39)24-10-8-7-9-11-24)26-14-19-36(41)28-21-30(38)29-20-25(42-23(2)37)12-17-34(29,5)27(28)13-18-35(26,36)6/h7-11,21-22,25-27,29,31,40-41H,12-20H2,1-6H3/t22-,25?,26+,27-,29?,31?,34+,35+,36+/m0/s1
InChIKeyVDQANXNZEYOOST-ZFMQHBDZSA-N
XLogP6.20
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate?
The IUPAC name of [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate (CID 22296220) is [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate.
What is the SMILES notation for [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate?
The canonical SMILES for [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate is CC(=O)OC1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CCC(C)(C)O)OC(=O)c3ccccc3)CC[C@@]12O.
What is the InChIKey of [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate?
The InChIKey is VDQANXNZEYOOST-ZFMQHBDZSA-N. The full InChI is InChI=1S/C36H50O7/c1-22(31(15-16-33(3,4)40)43-32(39)24-10-8-7-9-11-24)26-14-19-36(41)28-21-30(38)29-20-25(42-23(2)37)12-17-34(29,5)27(28)13-18-35(26,36)6/h7-11,21-22,25-27,29,31,40-41H,12-20H2,1-6H3/t22-,25?,26+,27-,29?,31?,34+,35+,36+/m0/s1.
What are the key properties of [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate?
[(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate has a molecular weight of 594.79 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(9R,10R,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylheptan-3-yl] benzoate is sourced from PubChem (CID 22296220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).