(9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene

C26H30O3 — CID 166092054

IUPAC(9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc([C@]23CCC4CC(OC)CC4=C2CCc2cc(OC)ccc23)cc1
InChIInChI=1S/C26H30O3/c1-27-20-7-5-19(6-8-20)26-13-12-17-14-22(29-3)16-23(17)25(26)10-4-18-15-21(28-2)9-11-24(18)26/h5-9,11,15,17,22H,4,10,12-14,16H2,1-3H3/t17?,22?,26-/m0/s1
InChIKeyQHAGLNVKNLFKPQ-OMUJPZFUSA-N
MW390.52 g/mol
LogP5.45
Rot. Bonds4

About (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene

(9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene (PubChem CID 166092054) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene
PubChem CID166092054
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name(9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc([C@]23CCC4CC(OC)CC4=C2CCc2cc(OC)ccc23)cc1
InChIInChI=1S/C26H30O3/c1-27-20-7-5-19(6-8-20)26-13-12-17-14-22(29-3)16-23(17)25(26)10-4-18-15-21(28-2)9-11-24(18)26/h5-9,11,15,17,22H,4,10,12-14,16H2,1-3H3/t17?,22?,26-/m0/s1
InChIKeyQHAGLNVKNLFKPQ-OMUJPZFUSA-N
XLogP5.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.45
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 (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene?
The IUPAC name of (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene (CID 166092054) is (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene is COc1ccc([C@]23CCC4CC(OC)CC4=C2CCc2cc(OC)ccc23)cc1.
What is the InChIKey of (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene?
The InChIKey is QHAGLNVKNLFKPQ-OMUJPZFUSA-N. The full InChI is InChI=1S/C26H30O3/c1-27-20-7-5-19(6-8-20)26-13-12-17-14-22(29-3)16-23(17)25(26)10-4-18-15-21(28-2)9-11-24(18)26/h5-9,11,15,17,22H,4,10,12-14,16H2,1-3H3/t17?,22?,26-/m0/s1.
What are the key properties of (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene?
(9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene has a molecular weight of 390.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 166092054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).