(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C43H61N3O4S — CID 102339868

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 102339868) has the molecular formula C43H61N3O4S and a molecular weight of 716.05 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 102339868
• Molecular Formula: C43H61N3O4S
• Molecular Weight: 716.05 g/mol
• Exact Mass: 715.44
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCc6cn(CSc7ccccc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C43H61N3O4S/c1-38(2)22-24-43(37(48)49)25-23-41(6)31(32(43)26-38)16-17-34-40(5)20-19-35(39(3,4)33(40)18-21-42(34,41)7)50-36(47)15-11-12-29-27-46(45-44-29)28-51-30-13-9-8-10-14-30/h8-10,13-14,16,27,32-35H,11-12,15,17-26,28H2,1-7H3,(H,48,49)/t32-,33-,34+,35-,40-,41+,42+,43-/m0/s1
• InChIKey: YHQPNYNPZIUTCE-ZVAGFZNZSA-N
• XLogP: 10.15
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.05
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 102339868) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCc6cn(CSc7ccccc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is YHQPNYNPZIUTCE-ZVAGFZNZSA-N. The full InChI is InChI=1S/C43H61N3O4S/c1-38(2)22-24-43(37(48)49)25-23-41(6)31(32(43)26-38)16-17-34-40(5)20-19-35(39(3,4)33(40)18-21-42(34,41)7)50-36(47)15-11-12-29-27-46(45-44-29)28-51-30-13-9-8-10-14-30/h8-10,13-14,16,27,32-35H,11-12,15,17-26,28H2,1-7H3,(H,48,49)/t32-,33-,34+,35-,40-,41+,42+,43-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 716.05 g/mol, XLogP of 10.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[4-[1-(phenylsulfanylmethyl)triazol-4-yl]butanoyloxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 102339868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).