(13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene

C27H32O3 — CID 166832903

IUPAC(13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene
SMILESCOc1ccc(C23CC[C@@]4(C)CC(OC)CC4=C2CCc2cc(OC)ccc23)cc1
InChIInChI=1S/C27H32O3/c1-26-13-14-27(19-6-8-20(28-2)9-7-19)23-12-10-21(29-3)15-18(23)5-11-24(27)25(26)16-22(17-26)30-4/h6-10,12,15,22H,5,11,13-14,16-17H2,1-4H3/t22?,26-,27?/m0/s1
InChIKeyLLGBURONFMQMDI-WHIIENQPSA-N
MW404.55 g/mol
LogP5.84
Rot. Bonds4

About (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene

(13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene (PubChem CID 166832903) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene
PubChem CID166832903
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name(13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene
SMILESCOc1ccc(C23CC[C@@]4(C)CC(OC)CC4=C2CCc2cc(OC)ccc23)cc1
InChIInChI=1S/C27H32O3/c1-26-13-14-27(19-6-8-20(28-2)9-7-19)23-12-10-21(29-3)15-18(23)5-11-24(27)25(26)16-22(17-26)30-4/h6-10,12,15,22H,5,11,13-14,16-17H2,1-4H3/t22?,26-,27?/m0/s1
InChIKeyLLGBURONFMQMDI-WHIIENQPSA-N
XLogP5.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene?
The IUPAC name of (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene (CID 166832903) is (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene?
The canonical SMILES for (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene is COc1ccc(C23CC[C@@]4(C)CC(OC)CC4=C2CCc2cc(OC)ccc23)cc1.
What is the InChIKey of (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene?
The InChIKey is LLGBURONFMQMDI-WHIIENQPSA-N. The full InChI is InChI=1S/C27H32O3/c1-26-13-14-27(19-6-8-20(28-2)9-7-19)23-12-10-21(29-3)15-18(23)5-11-24(27)25(26)16-22(17-26)30-4/h6-10,12,15,22H,5,11,13-14,16-17H2,1-4H3/t22?,26-,27?/m0/s1.
What are the key properties of (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene?
(13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene has a molecular weight of 404.55 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 166832903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).