(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

C32H47NO4 — CID 67640265

IUPAC(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESCOc1ccc(C2(O)CC[C@@]3(O)[C@@H]4CCC5=CC(OCCN6CCCC6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H47NO4/c1-29-14-12-26(37-21-20-33-18-4-5-19-33)22-24(29)8-11-28-27(29)13-15-30(2)31(34,16-17-32(28,30)35)23-6-9-25(36-3)10-7-23/h6-7,9-10,22,26-28,34-35H,4-5,8,11-21H2,1-3H3/t26?,27-,28-,29+,30-,31?,32-/m1/s1
InChIKeySKZAGIBNAGIAPY-DGHFGGHWSA-N
MW509.73 g/mol
LogP5.44
Rot. Bonds6

About (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (PubChem CID 67640265) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
PubChem CID67640265
Molecular FormulaC32H47NO4
Molecular Weight509.73 g/mol
Exact Mass509.35
IUPAC Name(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESCOc1ccc(C2(O)CC[C@@]3(O)[C@@H]4CCC5=CC(OCCN6CCCC6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H47NO4/c1-29-14-12-26(37-21-20-33-18-4-5-19-33)22-24(29)8-11-28-27(29)13-15-30(2)31(34,16-17-32(28,30)35)23-6-9-25(36-3)10-7-23/h6-7,9-10,22,26-28,34-35H,4-5,8,11-21H2,1-3H3/t26?,27-,28-,29+,30-,31?,32-/m1/s1
InChIKeySKZAGIBNAGIAPY-DGHFGGHWSA-N
XLogP5.44
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The IUPAC name of (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (CID 67640265) is (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is COc1ccc(C2(O)CC[C@@]3(O)[C@@H]4CCC5=CC(OCCN6CCCC6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The InChIKey is SKZAGIBNAGIAPY-DGHFGGHWSA-N. The full InChI is InChI=1S/C32H47NO4/c1-29-14-12-26(37-21-20-33-18-4-5-19-33)22-24(29)8-11-28-27(29)13-15-30(2)31(34,16-17-32(28,30)35)23-6-9-25(36-3)10-7-23/h6-7,9-10,22,26-28,34-35H,4-5,8,11-21H2,1-3H3/t26?,27-,28-,29+,30-,31?,32-/m1/s1.
What are the key properties of (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol has a molecular weight of 509.73 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is sourced from PubChem (CID 67640265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).