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

C28H39N3O2 — CID 163448327

IUPAC(2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESC[C@H](C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CCC4[C@H]3CC[C@]12C)n1nnc2ccccc21
InChIInChI=1S/C28H39N3O2/c1-17(31-25-7-5-4-6-24(25)29-30-31)26(32)23-11-10-22-21-9-8-18-16-27(2,33)14-12-19(18)20(21)13-15-28(22,23)3/h4-7,17-23,33H,8-16H2,1-3H3/t17-,18+,19?,20-,21-,22+,23-,27-,28+/m1/s1
InChIKeyBEKTVAUEXGNURQ-SMBZOAMVSA-N
MW449.64 g/mol
LogP5.58
Rot. Bonds3

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

(2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 163448327) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
PubChem CID163448327
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESC[C@H](C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CCC4[C@H]3CC[C@]12C)n1nnc2ccccc21
InChIInChI=1S/C28H39N3O2/c1-17(31-25-7-5-4-6-24(25)29-30-31)26(32)23-11-10-22-21-9-8-18-16-27(2,33)14-12-19(18)20(21)13-15-28(22,23)3/h4-7,17-23,33H,8-16H2,1-3H3/t17-,18+,19?,20-,21-,22+,23-,27-,28+/m1/s1
InChIKeyBEKTVAUEXGNURQ-SMBZOAMVSA-N
XLogP5.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(benzotriazol-1-yl)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 121284360
(2R)-2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 130327576
1-[(3R,5S,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-3-yl)ethanone
CID 175637660
1-[(2R)-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl]pyrazole-4-carbonitrile
CID 121286837
1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-indazol-2-ylethanone
CID 123955110
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
2-(benzotriazol-1-yl)-1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 134274856
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-1-yl)ethanone
CID 118548503
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyridin-2-ylethanone
CID 86296844
(4-chlorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 121370965
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1-methylpyrrol-2-yl)ethanone
CID 118965639
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?
The IUPAC name of (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one (CID 163448327) is (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?
The canonical SMILES for (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one is C[C@H](C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CCC4[C@H]3CC[C@]12C)n1nnc2ccccc21.
What is the InChIKey of (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?
The InChIKey is BEKTVAUEXGNURQ-SMBZOAMVSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-17(31-25-7-5-4-6-24(25)29-30-31)26(32)23-11-10-22-21-9-8-18-16-27(2,33)14-12-19(18)20(21)13-15-28(22,23)3/h4-7,17-23,33H,8-16H2,1-3H3/t17-,18+,19?,20-,21-,22+,23-,27-,28+/m1/s1.
What are the key properties of (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one?
(2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 449.64 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 163448327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).