(2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one

C30H45N3O2 — CID 163413127

IUPAC(2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESC[C@H](C(=O)[C@H]1CCC2C3(C)CCC4C[C@](C)(O)CCC4(C)C3CC[C@@]21C)N1NNc2ccccc21
InChIInChI=1S/C30H45N3O2/c1-19(33-23-9-7-6-8-22(23)31-32-33)26(34)21-10-11-24-29(21,4)15-13-25-28(3)17-16-27(2,35)18-20(28)12-14-30(24,25)5/h6-9,19-21,24-25,31-32,35H,10-18H2,1-5H3/t19-,20?,21-,24?,25?,27-,28?,29-,30?/m1/s1
InChIKeyACDGDSUCVJBSMT-DLFVIVKQSA-N
MW479.71 g/mol
LogP6.10
Rot. Bonds3

About (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one

(2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 163413127) has the molecular formula C30H45N3O2 and a molecular weight of 479.71 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
PubChem CID163413127
Molecular FormulaC30H45N3O2
Molecular Weight479.71 g/mol
Exact Mass479.35
IUPAC Name(2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESC[C@H](C(=O)[C@H]1CCC2C3(C)CCC4C[C@](C)(O)CCC4(C)C3CC[C@@]21C)N1NNc2ccccc21
InChIInChI=1S/C30H45N3O2/c1-19(33-23-9-7-6-8-22(23)31-32-33)26(34)21-10-11-24-29(21,4)15-13-25-28(3)17-16-27(2,35)18-20(28)12-14-30(24,25)5/h6-9,19-21,24-25,31-32,35H,10-18H2,1-5H3/t19-,20?,21-,24?,25?,27-,28?,29-,30?/m1/s1
InChIKeyACDGDSUCVJBSMT-DLFVIVKQSA-N
XLogP6.10
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?
The IUPAC name of (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one (CID 163413127) is (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?
The canonical SMILES for (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one is C[C@H](C(=O)[C@H]1CCC2C3(C)CCC4C[C@](C)(O)CCC4(C)C3CC[C@@]21C)N1NNc2ccccc21.
What is the InChIKey of (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?
The InChIKey is ACDGDSUCVJBSMT-DLFVIVKQSA-N. The full InChI is InChI=1S/C30H45N3O2/c1-19(33-23-9-7-6-8-22(23)31-32-33)26(34)21-10-11-24-29(21,4)15-13-25-28(3)17-16-27(2,35)18-20(28)12-14-30(24,25)5/h6-9,19-21,24-25,31-32,35H,10-18H2,1-5H3/t19-,20?,21-,24?,25?,27-,28?,29-,30?/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?
(2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 479.71 g/mol, XLogP of 6.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydrobenzotriazol-1-yl)-1-[(3R,13S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 163413127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).