1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

C32H37N3O — CID 118867899

IUPAC1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CC[C@H](OCc3cccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C32H37N3O/c1-31-15-13-24(36-20-22-6-5-17-33-19-22)18-23(31)9-10-25-26-11-12-30(32(26,2)16-14-27(25)31)35-21-34-28-7-3-4-8-29(28)35/h3-9,12,17,19,21,24-27H,10-11,13-16,18,20H2,1-2H3/t24-,25-,26-,27-,31-,32-/m0/s1
InChIKeyCJOOUKIWIHPTIL-CIISATOMSA-N
MW479.67 g/mol
LogP7.43
Rot. Bonds4

About 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (PubChem CID 118867899) has the molecular formula C32H37N3O and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.

Molecular Properties

Compound Name1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
PubChem CID118867899
Molecular FormulaC32H37N3O
Molecular Weight479.67 g/mol
Exact Mass479.29
IUPAC Name1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CC[C@H](OCc3cccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C32H37N3O/c1-31-15-13-24(36-20-22-6-5-17-33-19-22)18-23(31)9-10-25-26-11-12-30(32(26,2)16-14-27(25)31)35-21-34-28-7-3-4-8-29(28)35/h3-9,12,17,19,21,24-27H,10-11,13-16,18,20H2,1-2H3/t24-,25-,26-,27-,31-,32-/m0/s1
InChIKeyCJOOUKIWIHPTIL-CIISATOMSA-N
XLogP7.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (CID 118867899) is 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.
What is the SMILES notation for 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is C[C@]12CC[C@H](OCc3cccnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The InChIKey is CJOOUKIWIHPTIL-CIISATOMSA-N. The full InChI is InChI=1S/C32H37N3O/c1-31-15-13-24(36-20-22-6-5-17-33-19-22)18-23(31)9-10-25-26-11-12-30(32(26,2)16-14-27(25)31)35-21-34-28-7-3-4-8-29(28)35/h3-9,12,17,19,21,24-27H,10-11,13-16,18,20H2,1-2H3/t24-,25-,26-,27-,31-,32-/m0/s1.
What are the key properties of 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole has a molecular weight of 479.67 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(pyridin-3-ylmethoxy)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is sourced from PubChem (CID 118867899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).