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

C26H30N2O2 — CID 52938585

IUPAC(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
InChIInChI=1S/C26H30N2O2/c1-25-11-9-17(29)13-16(25)14-22(30)24-18-7-8-23(26(18,2)12-10-19(24)25)28-15-27-20-5-3-4-6-21(20)28/h3-6,8,14-15,17-19,24,29H,7,9-13H2,1-2H3/t17-,18?,19?,24?,25-,26-/m0/s1
InChIKeyQZPXPVKECBXJNZ-VTXUGQQNSA-N
MW402.54 g/mol
LogP4.99
Rot. Bonds1

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

(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one (PubChem CID 52938585) 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-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one
PubChem CID52938585
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
InChIInChI=1S/C26H30N2O2/c1-25-11-9-17(29)13-16(25)14-22(30)24-18-7-8-23(26(18,2)12-10-19(24)25)28-15-27-20-5-3-4-6-21(20)28/h3-6,8,14-15,17-19,24,29H,7,9-13H2,1-2H3/t17-,18?,19?,24?,25-,26-/m0/s1
InChIKeyQZPXPVKECBXJNZ-VTXUGQQNSA-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

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Related Compounds

(3S,8S,9R,10R,13R,14R)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936223
(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 159100241
(3S,8R,9S,10R,13S,14S)-17-benzo[f]benzimidazol-3-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71734755
1-[(3S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 129049271
(3R,5S,8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67992378
(3R,5S,10S,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 52938843
1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide
CID 165105675
17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123895472
[(3S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 147112778
[(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142285194
1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 90460921
1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 58266251

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one (CID 52938585) is (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one is C[C@]12CC[C@H](O)CC1=CC(=O)C1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.
What is the InChIKey of (3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is QZPXPVKECBXJNZ-VTXUGQQNSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25-11-9-17(29)13-16(25)14-22(30)24-18-7-8-23(26(18,2)12-10-19(24)25)28-15-27-20-5-3-4-6-21(20)28/h3-6,8,14-15,17-19,24,29H,7,9-13H2,1-2H3/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-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one?
(3S,10R,13S)-17-(benzimidazol-1-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-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-1,2,3,4,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 52938585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).