(8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C33H48ClNO3 — CID 67739105

IUPAC(8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCC(OCCOCCN3CCCC3)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)c1ccc(Cl)cc1
InChIInChI=1S/C33H48ClNO3/c1-31-14-11-27(38-22-21-37-20-19-35-17-3-4-18-35)23-25(31)7-10-28-29(31)12-15-32(2)30(28)13-16-33(32,36)24-5-8-26(34)9-6-24/h5-9,27-30,36H,3-4,10-23H2,1-2H3/t27?,28-,29-,30+,31+,32+,33?/m1/s1
InChIKeyVLLVZNVDWVUTMA-PLYUMZDZSA-N
MW542.20 g/mol
LogP6.99
Rot. Bonds8

About (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 67739105) has the molecular formula C33H48ClNO3 and a molecular weight of 542.20 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID67739105
Molecular FormulaC33H48ClNO3
Molecular Weight542.20 g/mol
Exact Mass541.33
IUPAC Name(8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCC(OCCOCCN3CCCC3)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)c1ccc(Cl)cc1
InChIInChI=1S/C33H48ClNO3/c1-31-14-11-27(38-22-21-37-20-19-35-17-3-4-18-35)23-25(31)7-10-28-29(31)12-15-32(2)30(28)13-16-33(32,36)24-5-8-26(34)9-6-24/h5-9,27-30,36H,3-4,10-23H2,1-2H3/t27?,28-,29-,30+,31+,32+,33?/m1/s1
InChIKeyVLLVZNVDWVUTMA-PLYUMZDZSA-N
XLogP6.99
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.20
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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

Launch Full Analysis

Related Compounds

(3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 67748361
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
2-[[(3S,8R,9S,10R,13S,14S,17S)-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]ethanamine
CID 67739454
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
(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
(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57312240
(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
[(3S,8S,9R,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 25424893
(17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate
CID 3790102
1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-14-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine
CID 57312472
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 21309613
1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71478968

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 67739105) is (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCC(OCCOCCN3CCCC3)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)c1ccc(Cl)cc1.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is VLLVZNVDWVUTMA-PLYUMZDZSA-N. The full InChI is InChI=1S/C33H48ClNO3/c1-31-14-11-27(38-22-21-37-20-19-35-17-3-4-18-35)23-25(31)7-10-28-29(31)12-15-32(2)30(28)13-16-33(32,36)24-5-8-26(34)9-6-24/h5-9,27-30,36H,3-4,10-23H2,1-2H3/t27?,28-,29-,30+,31+,32+,33?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 542.20 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 67739105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).