(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

C38H60N2O4 — CID 67680349

IUPAC(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
SMILESCOc1ccccc1[C@]1(OCCN2CCCC2)CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OCCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H60N2O4/c1-35-16-14-30(43-26-24-39-20-6-7-21-39)28-29(35)12-13-32-31(35)15-17-36(2)37(32,41)18-19-38(36,33-10-4-5-11-34(33)42-3)44-27-25-40-22-8-9-23-40/h4-5,10-11,29-32,41H,6-9,12-28H2,1-3H3/t29-,30+,31+,32-,35+,36+,37+,38-/m1/s1
InChIKeyVURAENDWYAKONJ-DADGOGRASA-N
MW608.91 g/mol
LogP6.64
Rot. Bonds10

About (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

(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 (PubChem CID 67680349) has the molecular formula C38H60N2O4 and a molecular weight of 608.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67680349
Molecular FormulaC38H60N2O4
Molecular Weight608.91 g/mol
Exact Mass608.46
IUPAC Name(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
SMILESCOc1ccccc1[C@]1(OCCN2CCCC2)CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OCCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H60N2O4/c1-35-16-14-30(43-26-24-39-20-6-7-21-39)28-29(35)12-13-32-31(35)15-17-36(2)37(32,41)18-19-38(36,33-10-4-5-11-34(33)42-3)44-27-25-40-22-8-9-23-40/h4-5,10-11,29-32,41H,6-9,12-28H2,1-3H3/t29-,30+,31+,32-,35+,36+,37+,38-/m1/s1
InChIKeyVURAENDWYAKONJ-DADGOGRASA-N
XLogP6.64
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.91
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1[C@]1(OCCN2CCCC2)CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](OCCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is VURAENDWYAKONJ-DADGOGRASA-N. The full InChI is InChI=1S/C38H60N2O4/c1-35-16-14-30(43-26-24-39-20-6-7-21-39)28-29(35)12-13-32-31(35)15-17-36(2)37(32,41)18-19-38(36,33-10-4-5-11-34(33)42-3)44-27-25-40-22-8-9-23-40/h4-5,10-11,29-32,41H,6-9,12-28H2,1-3H3/t29-,30+,31+,32-,35+,36+,37+,38-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.91 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67680349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).