(3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H34ClN3O — CID 118442773

About (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118442773) has the molecular formula C25H34ClN3O and a molecular weight of 428.02 g/mol. Its IUPAC name is (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 118442773
• Molecular Formula: C25H34ClN3O
• Molecular Weight: 428.02 g/mol
• Exact Mass: 427.24
• IUPAC Name: (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H34ClN3O/c1-17(16-29-27-13-14-28-29)22-5-6-23-21-4-3-18-15-25(30,11-12-26)10-8-19(18)20(21)7-9-24(22,23)2/h13-14,18-23,30H,1,3-10,15-16H2,2H3/t18-,19+,20-,21-,22-,23+,24-,25-/m1/s1
• InChIKey: RRGCOYZXNBSQBA-CLYQZSFASA-N
• XLogP: 5.03
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.02
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118442773) is (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is RRGCOYZXNBSQBA-CLYQZSFASA-N. The full InChI is InChI=1S/C25H34ClN3O/c1-17(16-29-27-13-14-28-29)22-5-6-23-21-4-3-18-15-25(30,11-12-26)10-8-19(18)20(21)7-9-24(22,23)2/h13-14,18-23,30H,1,3-10,15-16H2,2H3/t18-,19+,20-,21-,22-,23+,24-,25-/m1/s1.

What are the key properties of (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 428.02 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118442773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).