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

C32H47NO4 — CID 67640517

IUPAC(3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
SMILESCOc1ccc([C@@]2(OCCN3CCCC3)CC[C@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H47NO4/c1-29-14-12-25(34)22-24(29)8-11-28-27(29)13-15-30(2)31(28,35)16-17-32(30,23-6-9-26(36-3)10-7-23)37-21-20-33-18-4-5-19-33/h6-10,25,27-28,34-35H,4-5,11-22H2,1-3H3/t25-,27-,28+,29-,30-,31-,32-/m0/s1
InChIKeyKFXQMQLKYXUMKQ-JSKMKPAPSA-N
MW509.73 g/mol
LogP5.44
Rot. Bonds6

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

(3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol (PubChem CID 67640517) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
PubChem CID67640517
Molecular FormulaC32H47NO4
Molecular Weight509.73 g/mol
Exact Mass509.35
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
SMILESCOc1ccc([C@@]2(OCCN3CCCC3)CC[C@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H47NO4/c1-29-14-12-25(34)22-24(29)8-11-28-27(29)13-15-30(2)31(28,35)16-17-32(30,23-6-9-26(36-3)10-7-23)37-21-20-33-18-4-5-19-33/h6-10,25,27-28,34-35H,4-5,11-22H2,1-3H3/t25-,27-,28+,29-,30-,31-,32-/m0/s1
InChIKeyKFXQMQLKYXUMKQ-JSKMKPAPSA-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 (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol with MolForge

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Related Compounds

(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
(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67639896
4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57032728
(3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22865401
(14R)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 2748164
(3S,5S,8R,9S,10S,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14-diol
CID 67640432
(8R,9R,10S,13S,14R)-10,13-dimethyl-17-(4-methylphenyl)-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67680462
(8R,9R,10S,13S,14R)-17-(furan-2-yl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67640146
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(2-methoxyphenyl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67680349
1-[2-[[(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine
CID 67738996
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124772222
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 2879384

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol (CID 67640517) is (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol is COc1ccc([C@@]2(OCCN3CCCC3)CC[C@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is KFXQMQLKYXUMKQ-JSKMKPAPSA-N. The full InChI is InChI=1S/C32H47NO4/c1-29-14-12-25(34)22-24(29)8-11-28-27(29)13-15-30(2)31(28,35)16-17-32(30,23-6-9-26(36-3)10-7-23)37-21-20-33-18-4-5-19-33/h6-10,25,27-28,34-35H,4-5,11-22H2,1-3H3/t25-,27-,28+,29-,30-,31-,32-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol?
(3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-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 (3S,8R,9S,10R,13S,14S,17S)-17-(4-methoxyphenyl)-10,13-dimethyl-17-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 67640517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).