(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C37H51N3O3 — CID 51041216

IUPAC(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)ccc1OCCCn1ccnc1
InChIInChI=1S/C37H51N3O3/c1-36-13-11-29(40-17-4-5-18-40)24-28(36)8-9-30-31(36)12-14-37(2)32(30)23-27(35(37)41)21-26-7-10-33(34(22-26)42-3)43-20-6-16-39-19-15-38-25-39/h7-8,10,15,19,21-22,25,29-32,35,41H,4-6,9,11-14,16-18,20,23-24H2,1-3H3/b27-21+/t29-,30+,31-,32-,35-,36-,37-/m0/s1
InChIKeyBOIVAPSSXGSPLW-MLAGLRIVSA-N
MW585.83 g/mol
LogP7.14
Rot. Bonds8

About (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 51041216) has the molecular formula C37H51N3O3 and a molecular weight of 585.83 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID51041216
Molecular FormulaC37H51N3O3
Molecular Weight585.83 g/mol
Exact Mass585.39
IUPAC Name(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)ccc1OCCCn1ccnc1
InChIInChI=1S/C37H51N3O3/c1-36-13-11-29(40-17-4-5-18-40)24-28(36)8-9-30-31(36)12-14-37(2)32(30)23-27(35(37)41)21-26-7-10-33(34(22-26)42-3)43-20-6-16-39-19-15-38-25-39/h7-8,10,15,19,21-22,25,29-32,35,41H,4-6,9,11-14,16-18,20,23-24H2,1-3H3/b27-21+/t29-,30+,31-,32-,35-,36-,37-/m0/s1
InChIKeyBOIVAPSSXGSPLW-MLAGLRIVSA-N
XLogP7.14
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.83
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 51041216) is (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)ccc1OCCCn1ccnc1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is BOIVAPSSXGSPLW-MLAGLRIVSA-N. The full InChI is InChI=1S/C37H51N3O3/c1-36-13-11-29(40-17-4-5-18-40)24-28(36)8-9-30-31(36)12-14-37(2)32(30)23-27(35(37)41)21-26-7-10-33(34(22-26)42-3)43-20-6-16-39-19-15-38-25-39/h7-8,10,15,19,21-22,25,29-32,35,41H,4-6,9,11-14,16-18,20,23-24H2,1-3H3/b27-21+/t29-,30+,31-,32-,35-,36-,37-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 585.83 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 51041216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).