(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol

C27H34N2O — CID 71734920

IUPAC(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC1(O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5cnc6ccccc65)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C27H34N2O/c1-25(30)14-15-26(2)18(16-25)8-9-19-20-10-11-24(27(20,3)13-12-21(19)26)29-17-28-22-6-4-5-7-23(22)29/h4-7,11,16-17,19-21,30H,8-10,12-15H2,1-3H3/t19-,20-,21-,25?,26-,27-/m0/s1
InChIKeyBQNFIOYJQIGYGE-CQMXOSGXSA-N
MW402.58 g/mol
LogP6.20
Rot. Bonds1

About (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 71734920) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID71734920
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC1(O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5cnc6ccccc65)=CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C27H34N2O/c1-25(30)14-15-26(2)18(16-25)8-9-19-20-10-11-24(27(20,3)13-12-21(19)26)29-17-28-22-6-4-5-7-23(22)29/h4-7,11,16-17,19-21,30H,8-10,12-15H2,1-3H3/t19-,20-,21-,25?,26-,27-/m0/s1
InChIKeyBQNFIOYJQIGYGE-CQMXOSGXSA-N
XLogP6.20
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol (CID 71734920) is (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol is CC1(O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(n5cnc6ccccc65)=CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BQNFIOYJQIGYGE-CQMXOSGXSA-N. The full InChI is InChI=1S/C27H34N2O/c1-25(30)14-15-26(2)18(16-25)8-9-19-20-10-11-24(27(20,3)13-12-21(19)26)29-17-28-22-6-4-5-7-23(22)29/h4-7,11,16-17,19-21,30H,8-10,12-15H2,1-3H3/t19-,20-,21-,25?,26-,27-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol?
(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 402.58 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-3,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71734920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).