(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

C38H60N2O3 — CID 67680462

IUPAC(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
SMILESCc1ccc(C2(OCCN3CCCC3)CC[C@@]3(O)[C@@H]4CCC5CC(OCCN6CCCC6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C38H60N2O3/c1-29-8-10-30(11-9-29)38(43-27-25-40-22-6-7-23-40)19-18-37(41)34-13-12-31-28-32(42-26-24-39-20-4-5-21-39)14-16-35(31,2)33(34)15-17-36(37,38)3/h8-11,31-34,41H,4-7,12-28H2,1-3H3/t31?,32?,33-,34-,35+,36+,37-,38?/m1/s1
InChIKeyAVDDOJOTIMECGG-XJFXOKSKSA-N
MW592.91 g/mol
LogP6.94
Rot. Bonds9

About (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

(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 (PubChem CID 67680462) has the molecular formula C38H60N2O3 and a molecular weight of 592.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67680462
Molecular FormulaC38H60N2O3
Molecular Weight592.91 g/mol
Exact Mass592.46
IUPAC Name(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
SMILESCc1ccc(C2(OCCN3CCCC3)CC[C@@]3(O)[C@@H]4CCC5CC(OCCN6CCCC6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C38H60N2O3/c1-29-8-10-30(11-9-29)38(43-27-25-40-22-6-7-23-40)19-18-37(41)34-13-12-31-28-32(42-26-24-39-20-4-5-21-39)14-16-35(31,2)33(34)15-17-36(37,38)3/h8-11,31-34,41H,4-7,12-28H2,1-3H3/t31?,32?,33-,34-,35+,36+,37-,38?/m1/s1
InChIKeyAVDDOJOTIMECGG-XJFXOKSKSA-N
XLogP6.94
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(8R,9R,10S,13S,14R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 70073799
(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
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 70076439
(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
(3R,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70048660
(8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67639903
1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 67680511
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 25133713
(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680331
(8R,9R,10S,13R,14R)-17-(1,3-dioxolan-2-yl)-10,13-dimethyl-3-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70043958
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C2(OCCN3CCCC3)CC[C@@]3(O)[C@@H]4CCC5CC(OCCN6CCCC6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of (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?
The InChIKey is AVDDOJOTIMECGG-XJFXOKSKSA-N. The full InChI is InChI=1S/C38H60N2O3/c1-29-8-10-30(11-9-29)38(43-27-25-40-22-6-7-23-40)19-18-37(41)34-13-12-31-28-32(42-26-24-39-20-4-5-21-39)14-16-35(31,2)33(34)15-17-36(37,38)3/h8-11,31-34,41H,4-7,12-28H2,1-3H3/t31?,32?,33-,34-,35+,36+,37-,38?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 592.91 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67680462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).