[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

C28H36O6 — CID 70680255

IUPAC[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
SMILESCC(=O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C
InChIInChI=1S/C28H36O6/c1-17(29)27(32)13-14-28(33)21-10-9-19-15-20(30)11-12-25(19,2)22(21)16-23(26(27,28)3)34-24(31)18-7-5-4-6-8-18/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21+,22-,23+,25-,26+,27+,28-/m0/s1
InChIKeyLFDIXHMYXFFMFD-QQYZDZQSSA-N
MW468.59 g/mol
LogP3.58
Rot. Bonds3

About [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate

[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 70680255) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID70680255
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
SMILESCC(=O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C
InChIInChI=1S/C28H36O6/c1-17(29)27(32)13-14-28(33)21-10-9-19-15-20(30)11-12-25(19,2)22(21)16-23(26(27,28)3)34-24(31)18-7-5-4-6-8-18/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21+,22-,23+,25-,26+,27+,28-/m0/s1
InChIKeyLFDIXHMYXFFMFD-QQYZDZQSSA-N
XLogP3.58
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate (CID 70680255) is [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate.
What is the SMILES notation for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The canonical SMILES for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate is CC(=O)[C@]1(O)CC[C@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]12C.
What is the InChIKey of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
The InChIKey is LFDIXHMYXFFMFD-QQYZDZQSSA-N. The full InChI is InChI=1S/C28H36O6/c1-17(29)27(32)13-14-28(33)21-10-9-19-15-20(30)11-12-25(19,2)22(21)16-23(26(27,28)3)34-24(31)18-7-5-4-6-8-18/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21+,22-,23+,25-,26+,27+,28-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate?
[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 468.59 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 70680255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).