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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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