(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-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

C27H36N4O — CID 118442827

About (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-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-(tetrazol-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 118442827) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-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-(tetrazol-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: 118442827
• Molecular Formula: C27H36N4O
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.29
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-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(Cn1ncnn1)[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/C27H36N4O/c1-18(16-31-29-17-28-30-31)24-7-8-25-23-6-5-20-15-27(32,13-9-19-3-4-19)14-11-21(20)22(23)10-12-26(24,25)2/h5,17,19,21-25,32H,1,3-4,6-8,10-12,14-16H2,2H3/t21-,22+,23+,24+,25-,26+,27-/m0/s1
• InChIKey: AHCAHDXWKUZVSR-QHYZNZFESA-N
• XLogP: 4.56
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(tetrazol-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-(tetrazol-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 118442827) is (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-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-(tetrazol-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-(tetrazol-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(Cn1ncnn1)[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-(tetrazol-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 AHCAHDXWKUZVSR-QHYZNZFESA-N. The full InChI is InChI=1S/C27H36N4O/c1-18(16-31-29-17-28-30-31)24-7-8-25-23-6-5-20-15-27(32,13-9-19-3-4-19)14-11-21(20)22(23)10-12-26(24,25)2/h5,17,19,21-25,32H,1,3-4,6-8,10-12,14-16H2,2H3/t21-,22+,23+,24+,25-,26+,27-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(tetrazol-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-(tetrazol-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 432.61 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-(tetrazol-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 118442827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).