(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one

C26H30N2O2 — CID 52938586

IUPAC(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CC(=O)C12
InChIInChI=1S/C26H30N2O2/c1-25-11-9-17(29)13-16(25)7-8-18-19(25)10-12-26(2)23(14-22(30)24(18)26)28-15-27-20-5-3-4-6-21(20)28/h3-7,14-15,17-19,24,29H,8-13H2,1-2H3/t17-,18?,19?,24?,25-,26+/m0/s1
InChIKeyCYIGSEURGLXQBW-YDLHDQQUSA-N
MW402.54 g/mol
LogP4.99
Rot. Bonds1

About (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one

(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one (PubChem CID 52938586) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one.

Molecular Properties

Compound Name(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one
PubChem CID52938586
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CC(=O)C12
InChIInChI=1S/C26H30N2O2/c1-25-11-9-17(29)13-16(25)7-8-18-19(25)10-12-26(2)23(14-22(30)24(18)26)28-15-27-20-5-3-4-6-21(20)28/h3-7,14-15,17-19,24,29H,8-13H2,1-2H3/t17-,18?,19?,24?,25-,26+/m0/s1
InChIKeyCYIGSEURGLXQBW-YDLHDQQUSA-N
XLogP4.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one?
The IUPAC name of (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one (CID 52938586) is (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one.
What is the SMILES notation for (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one?
The canonical SMILES for (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CC(=O)C12.
What is the InChIKey of (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one?
The InChIKey is CYIGSEURGLXQBW-YDLHDQQUSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25-11-9-17(29)13-16(25)7-8-18-19(25)10-12-26(2)23(14-22(30)24(18)26)28-15-27-20-5-3-4-6-21(20)28/h3-7,14-15,17-19,24,29H,8-13H2,1-2H3/t17-,18?,19?,24?,25-,26+/m0/s1.
What are the key properties of (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one?
(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one has a molecular weight of 402.54 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-15-one is sourced from PubChem (CID 52938586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).