[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C32H50O5 — CID 139318192

IUPAC[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C=O)CC[C@]3(C)C(C(C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C32H50O5/c1-20(10-9-14-28(3,4)36)22-13-15-31(8)27-25(37-21(2)34)18-24-23(11-12-26(35)29(24,5)6)32(27,19-33)17-16-30(22,31)7/h9,14,18-20,22-23,25-27,35-36H,10-13,15-17H2,1-8H3/b14-9+/t20?,22?,23-,25+,26+,27+,30-,31+,32-/m1/s1
InChIKeyGLWKGMASGNLFFW-SVUJLDGZSA-N
MW514.75 g/mol
LogP6.03
Rot. Bonds6

About [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 139318192) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID139318192
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C=O)CC[C@]3(C)C(C(C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C32H50O5/c1-20(10-9-14-28(3,4)36)22-13-15-31(8)27-25(37-21(2)34)18-24-23(11-12-26(35)29(24,5)6)32(27,19-33)17-16-30(22,31)7/h9,14,18-20,22-23,25-27,35-36H,10-13,15-17H2,1-8H3/b14-9+/t20?,22?,23-,25+,26+,27+,30-,31+,32-/m1/s1
InChIKeyGLWKGMASGNLFFW-SVUJLDGZSA-N
XLogP6.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 139318192) is [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C=O)CC[C@]3(C)C(C(C)C/C=C/C(C)(C)O)CC[C@@]3(C)[C@H]12.
What is the InChIKey of [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is GLWKGMASGNLFFW-SVUJLDGZSA-N. The full InChI is InChI=1S/C32H50O5/c1-20(10-9-14-28(3,4)36)22-13-15-31(8)27-25(37-21(2)34)18-24-23(11-12-26(35)29(24,5)6)32(27,19-33)17-16-30(22,31)7/h9,14,18-20,22-23,25-27,35-36H,10-13,15-17H2,1-8H3/b14-9+/t20?,22?,23-,25+,26+,27+,30-,31+,32-/m1/s1.
What are the key properties of [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 514.75 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 139318192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).