(3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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

C23H34F2N4O — CID 118442743

About (3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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 118442743) has the molecular formula C23H34F2N4O and a molecular weight of 420.55 g/mol. Its IUPAC name is (3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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: 118442743
• Molecular Formula: C23H34F2N4O
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.27
• IUPAC Name: (3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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(Cn1ncnn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H34F2N4O/c1-14(12-29-27-13-26-28-29)19-5-6-20-18-4-3-15-11-23(30,21(24)25)10-8-16(15)17(18)7-9-22(19,20)2/h13,15-21,30H,1,3-12H2,2H3/t15-,16+,17-,18-,19-,20+,22-,23+/m1/s1
• InChIKey: GCAUMWFQAAPVAE-JDOZTDSCSA-N
• XLogP: 4.49
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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 118442743) is (3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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(Cn1ncnn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C(F)F)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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 GCAUMWFQAAPVAE-JDOZTDSCSA-N. The full InChI is InChI=1S/C23H34F2N4O/c1-14(12-29-27-13-26-28-29)19-5-6-20-18-4-3-15-11-23(30,21(24)25)10-8-16(15)17(18)7-9-22(19,20)2/h13,15-21,30H,1,3-12H2,2H3/t15-,16+,17-,18-,19-,20+,22-,23+/m1/s1.

What are the key properties of (3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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 420.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-13-methyl-17-[3-(tetrazol-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 118442743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).