(4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol

C59H92F6O7 — CID 123410987

About (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol

(4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol (PubChem CID 123410987) has the molecular formula C59H92F6O7 and a molecular weight of 1027.37 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
• PubChem CID: 123410987
• Molecular Formula: C59H92F6O7
• Molecular Weight: 1027.37 g/mol
• Exact Mass: 1026.67
• IUPAC Name: (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol
• SMILES: C=CCC(O)(C(F)(F)F)C(F)(F)F.C=C[C@@H](C)[C@H]1CCC2C3C[C@H](OC(C)=O)[C@@H]4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.CC(=O)O[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)C[C@@H]12
• InChI: InChI=1S/C27H44O4.C26H42O2.C6H6F6O/c1-16-10-12-27(5)22-11-13-26(4)20(17(2)6-9-25(29)30)7-8-21(26)19(22)15-24(23(27)14-16)31-18(3)28;1-7-17(3)20-8-9-21-19-15-24(28-18(4)27)23-14-16(2)10-12-26(23,6)22(19)11-13-25(20,21)5;1-2-3-4(13,5(7,8)9)6(10,11)12/h16-17,19-24H,6-15H2,1-5H3,(H,29,30);7,16-17,19-24H,1,8-15H2,2-6H3;2,13H,1,3H2/t16-,17-,19?,20-,21?,22?,23+,24+,26-,27-;16-,17-,19?,20-,21?,22?,23+,24+,25-,26-;/m11./s1
• InChIKey: FUFPXJNVLTUYES-CJWPWTLXSA-N
• XLogP: 15.39
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.37
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol?

The IUPAC name of (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol (CID 123410987) is (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol.

What is the SMILES notation for (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol?

The canonical SMILES for (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol is C=CCC(O)(C(F)(F)F)C(F)(F)F.C=C[C@@H](C)[C@H]1CCC2C3C[C@H](OC(C)=O)[C@@H]4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.CC(=O)O[C@H]1CC2C3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)C[C@@H]12.

What is the InChIKey of (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol?

The InChIKey is FUFPXJNVLTUYES-CJWPWTLXSA-N. The full InChI is InChI=1S/C27H44O4.C26H42O2.C6H6F6O/c1-16-10-12-27(5)22-11-13-26(4)20(17(2)6-9-25(29)30)7-8-21(26)19(22)15-24(23(27)14-16)31-18(3)28;1-7-17(3)20-8-9-21-19-15-24(28-18(4)27)23-14-16(2)10-12-26(23,6)22(19)11-13-25(20,21)5;1-2-3-4(13,5(7,8)9)6(10,11)12/h16-17,19-24H,6-15H2,1-5H3,(H,29,30);7,16-17,19-24H,1,8-15H2,2-6H3;2,13H,1,3H2/t16-,17-,19?,20-,21?,22?,23+,24+,26-,27-;16-,17-,19?,20-,21?,22?,23+,24+,25-,26-;/m11./s1.

What are the key properties of (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol?

(4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol has a molecular weight of 1027.37 g/mol, XLogP of 15.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,6S,10R,13R,17R)-6-acetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate;1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-ol is sourced from PubChem (CID 123410987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).