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

C28H37N3O — CID 118442870

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

(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118442870) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 118442870
• Molecular Formula: C28H37N3O
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.29
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H37N3O/c1-19(18-31-29-15-16-30-31)25-7-8-26-24-6-5-21-17-28(32,13-9-20-3-4-20)14-11-22(21)23(24)10-12-27(25,26)2/h5,15-16,20,22-26,32H,1,3-4,6-8,10-12,14,17-18H2,2H3/t22-,23+,24+,25+,26-,27+,28-/m0/s1
• InChIKey: CQGNJAIBCMRKAN-WOWQWJCPSA-N
• XLogP: 5.17
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	5.17
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,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118442870) is (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1nccn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C.

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

The InChIKey is CQGNJAIBCMRKAN-WOWQWJCPSA-N. The full InChI is InChI=1S/C28H37N3O/c1-19(18-31-29-15-16-30-31)25-7-8-26-24-6-5-21-17-28(32,13-9-20-3-4-20)14-11-22(21)23(24)10-12-27(25,26)2/h5,15-16,20,22-26,32H,1,3-4,6-8,10-12,14,17-18H2,2H3/t22-,23+,24+,25+,26-,27+,28-/m0/s1.

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

(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 431.62 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118442870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).