(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

C26H34N2O2 — CID 52938843

IUPAC(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
SMILESC[C@]12CCC3C(C(O)C[C@@H]4C[C@H](O)CC[C@]34C)C1CC=C2n1cnc2ccccc21
InChIInChI=1S/C26H34N2O2/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/h3-6,8,15-19,22,24,29-30H,7,9-14H2,1-2H3/t16-,17+,18?,19?,22?,24?,25-,26-/m0/s1
InChIKeyXZDMXRUMNDKVGI-VAYIPFPTSA-N
MW406.57 g/mol
LogP4.86
Rot. Bonds1

About (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

(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 (PubChem CID 52938843) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52938843
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name(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
SMILESC[C@]12CCC3C(C(O)C[C@@H]4C[C@H](O)CC[C@]34C)C1CC=C2n1cnc2ccccc21
InChIInChI=1S/C26H34N2O2/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/h3-6,8,15-19,22,24,29-30H,7,9-14H2,1-2H3/t16-,17+,18?,19?,22?,24?,25-,26-/m0/s1
InChIKeyXZDMXRUMNDKVGI-VAYIPFPTSA-N
XLogP4.86
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,5S,10S,13S)-17-indol-1-yl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 70958146
1-[(10S,13S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 118900121
(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
(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
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
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
[(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
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
1-[4,7a-dimethyl-5-(2-methylpentan-2-yl)-3,3a,4,5,6,7-hexahydroinden-1-yl]benzimidazole
CID 129049276

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC3C(C(O)C[C@@H]4C[C@H](O)CC[C@]34C)C1CC=C2n1cnc2ccccc21.
What is the InChIKey of (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?
The InChIKey is XZDMXRUMNDKVGI-VAYIPFPTSA-N. The full InChI is InChI=1S/C26H34N2O2/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/h3-6,8,15-19,22,24,29-30H,7,9-14H2,1-2H3/t16-,17+,18?,19?,22?,24?,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.57 g/mol, XLogP of 4.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 52938843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).