(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

C95H130F4N4O10 — CID 158860306

About (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (PubChem CID 158860306) has the molecular formula C95H130F4N4O10 and a molecular weight of 1564.09 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• PubChem CID: 158860306
• Molecular Formula: C95H130F4N4O10
• Molecular Weight: 1564.09 g/mol
• Exact Mass: 1562.97
• IUPAC Name: (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
• SMILES: CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(F)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(c5nn[nH]n5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C(F)(F)F)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C32H43F3O4.C32H44N4O3.C31H43FO3/c1-26(2)11-13-31(25(38)39-8)14-12-30(7)23(18(31)16-26)20(36)15-22-28(5)17-19(32(33,34)35)24(37)27(3,4)21(28)9-10-29(22,30)6;1-18(37)32-13-11-27(2,3)17-20(32)24-21(38)15-23-29(6)16-19(26-33-35-36-34-26)25(39)28(4,5)22(29)9-10-30(23,7)31(24,8)12-14-32;1-18(33)31-13-11-26(2,3)16-19(31)24-21(34)15-23-28(6)17-20(32)25(35)27(4,5)22(28)9-10-29(23,7)30(24,8)12-14-31/h15,17-18,21,23H,9-14,16H2,1-8H3;15-16,20,22,24H,9-14,17H2,1-8H3,(H,33,34,35,36);15,17,19,22,24H,9-14,16H2,1-8H3/t18-,21-,23-,28-,29+,30+,31-;20-,22-,24-,29-,30+,31+,32+;19-,22-,24-,28-,29+,30+,31+/m000/s1
• InChIKey: JAOLATCPUXZSQM-UQZDHRMJSA-N
• XLogP: 20.56
• TPSA: 217.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.09
LogP ≤ 5	20.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate (CID 158860306) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate.

What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(F)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.CC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(c5nn[nH]n5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C(F)(F)F)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

The InChIKey is JAOLATCPUXZSQM-UQZDHRMJSA-N. The full InChI is InChI=1S/C32H43F3O4.C32H44N4O3.C31H43FO3/c1-26(2)11-13-31(25(38)39-8)14-12-30(7)23(18(31)16-26)20(36)15-22-28(5)17-19(32(33,34)35)24(37)27(3,4)21(28)9-10-29(22,30)6;1-18(37)32-13-11-27(2,3)17-20(32)24-21(38)15-23-29(6)16-19(26-33-35-36-34-26)25(39)28(4,5)22(29)9-10-30(23,7)31(24,8)12-14-32;1-18(33)31-13-11-26(2,3)16-19(31)24-21(34)15-23-28(6)17-20(32)25(35)27(4,5)22(28)9-10-29(23,7)30(24,8)12-14-31/h15,17-18,21,23H,9-14,16H2,1-8H3;15-16,20,22,24H,9-14,17H2,1-8H3,(H,33,34,35,36);15,17,19,22,24H,9-14,16H2,1-8H3/t18-,21-,23-,28-,29+,30+,31-;20-,22-,24-,29-,30+,31+,32+;19-,22-,24-,28-,29+,30+,31+/m000/s1.

What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate?

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate has a molecular weight of 1564.09 g/mol, XLogP of 20.56, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-acetyl-4,4,6a,6b,11,11,14b-heptamethyl-2-(2H-tetrazol-5-yl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-acetyl-2-fluoro-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione;methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-11-(trifluoromethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate is sourced from PubChem (CID 158860306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).