(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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

C74H105ClF2N12O3 — CID 162042050

About (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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

(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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 162042050) has the molecular formula C74H105ClF2N12O3 and a molecular weight of 1284.18 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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: (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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: 162042050
• Molecular Formula: C74H105ClF2N12O3
• Molecular Weight: 1284.18 g/mol
• Exact Mass: 1282.81
• IUPAC Name: (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ncnn1)[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.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/C27H38N4O.C24H33ClN4O.C23H34F2N4O/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;1-16(14-29-27-15-26-28-29)21-5-6-22-20-4-3-17-13-24(30,11-12-25)10-8-18(17)19(20)7-9-23(21,22)2;1-14(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/h17,19-25,32H,1,3-8,10-12,14-16H2,2H3;15,17-22,30H,1,3-10,13-14H2,2H3;13,15-21,30H,1,3-12H2,2H3/t20-,21+,22-,23-,24-,25+,26-,27-;17-,18+,19-,20-,21-,22+,23-,24+;15-,16+,17-,18-,19-,20+,22-,23-/m111/s1
• InChIKey: YXKGKSUUTDPBEB-ODBGJYRHSA-N
• XLogP: 13.57
• TPSA: 191.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.18
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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 (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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 162042050) is (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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 (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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 (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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#CC5CC5)CC[C@@H]4[C@H]3CC[C@]12C.C=C(Cn1ncnn1)[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.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 (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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 YXKGKSUUTDPBEB-ODBGJYRHSA-N. The full InChI is InChI=1S/C27H38N4O.C24H33ClN4O.C23H34F2N4O/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;1-16(14-29-27-15-26-28-29)21-5-6-22-20-4-3-17-13-24(30,11-12-25)10-8-18(17)19(20)7-9-23(21,22)2;1-14(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/h17,19-25,32H,1,3-8,10-12,14-16H2,2H3;15,17-22,30H,1,3-10,13-14H2,2H3;13,15-21,30H,1,3-12H2,2H3/t20-,21+,22-,23-,24-,25+,26-,27-;17-,18+,19-,20-,21-,22+,23-,24+;15-,16+,17-,18-,19-,20+,22-,23-/m111/s1.

What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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?

(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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 1284.18 g/mol, XLogP of 13.57, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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;(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-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;(3R,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 162042050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).