(8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one

C31H32O3 — CID 139648830

IUPAC(8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](c3ccc(O)cc3)C3=C4C=CC(OCc5ccccc5)=CC4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C31H32O3/c1-31-18-27(21-7-10-23(32)11-8-21)30-25-14-12-24(34-19-20-5-3-2-4-6-20)17-22(25)9-13-26(30)28(31)15-16-29(31)33/h2-8,10-12,14,17,22,26-28,32H,9,13,15-16,18-19H2,1H3/t22?,26-,27+,28-,31-/m0/s1
InChIKeyLYGQTGVCPLRRGS-SCYBXGQUSA-N
MW452.59 g/mol
LogP6.86
Rot. Bonds4

About (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one

(8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one (PubChem CID 139648830) has the molecular formula C31H32O3 and a molecular weight of 452.59 g/mol. Its IUPAC name is (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one
PubChem CID139648830
Molecular FormulaC31H32O3
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name(8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](c3ccc(O)cc3)C3=C4C=CC(OCc5ccccc5)=CC4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C31H32O3/c1-31-18-27(21-7-10-23(32)11-8-21)30-25-14-12-24(34-19-20-5-3-2-4-6-20)17-22(25)9-13-26(30)28(31)15-16-29(31)33/h2-8,10-12,14,17,22,26-28,32H,9,13,15-16,18-19H2,1H3/t22?,26-,27+,28-,31-/m0/s1
InChIKeyLYGQTGVCPLRRGS-SCYBXGQUSA-N
XLogP6.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one (CID 139648830) is (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one is C[C@]12C[C@H](c3ccc(O)cc3)C3=C4C=CC(OCc5ccccc5)=CC4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one?
The InChIKey is LYGQTGVCPLRRGS-SCYBXGQUSA-N. The full InChI is InChI=1S/C31H32O3/c1-31-18-27(21-7-10-23(32)11-8-21)30-25-14-12-24(34-19-20-5-3-2-4-6-20)17-22(25)9-13-26(30)28(31)15-16-29(31)33/h2-8,10-12,14,17,22,26-28,32H,9,13,15-16,18-19H2,1H3/t22?,26-,27+,28-,31-/m0/s1.
What are the key properties of (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one?
(8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one has a molecular weight of 452.59 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S)-11-(4-hydroxyphenyl)-13-methyl-3-phenylmethoxy-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 139648830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).