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

C30H45N3O4 — CID 169296884

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

2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 169296884) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 169296884
• Molecular Formula: C30H45N3O4
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.34
• IUPAC Name: 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)ON1NNc2ccccc21)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C30H45N3O4/c1-18(8-13-28(36)37-33-26-7-5-4-6-25(26)31-32-33)22-11-12-23-21-10-9-19-16-20(34)14-15-29(19,2)24(21)17-27(35)30(22,23)3/h4-7,18-24,27,31-32,34-35H,8-17H2,1-3H3/t18-,19-,20-,21+,22?,23+,24+,27+,29+,30-/m1/s1
• InChIKey: OMLHVQATCGUAFX-LLQQZDBCSA-N
• XLogP: 5.20
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 169296884) is 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)ON1NNc2ccccc21)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is OMLHVQATCGUAFX-LLQQZDBCSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-18(8-13-28(36)37-33-26-7-5-4-6-25(26)31-32-33)22-11-12-23-21-10-9-19-16-20(34)14-15-29(19,2)24(21)17-27(35)30(22,23)3/h4-7,18-24,27,31-32,34-35H,8-17H2,1-3H3/t18-,19-,20-,21+,22?,23+,24+,27+,29+,30-/m1/s1.

What are the key properties of 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 511.71 g/mol, XLogP of 5.20, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydrobenzotriazol-1-yl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 169296884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).