(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C40H52O6S2 — CID 102593456

About (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 102593456) has the molecular formula C40H52O6S2 and a molecular weight of 692.98 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-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,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 102593456
• Molecular Formula: C40H52O6S2
• Molecular Weight: 692.98 g/mol
• Exact Mass: 692.32
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-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)C[C@@H](OC(=O)c6cccs6)[C@H](OC(=O)c6cccs6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C40H52O6S2/c1-35(2)16-18-40(34(43)44)19-17-38(6)24(25(40)22-35)12-13-30-37(5)23-26(45-32(41)27-10-8-20-47-27)31(46-33(42)28-11-9-21-48-28)36(3,4)29(37)14-15-39(30,38)7/h8-12,20-21,25-26,29-31H,13-19,22-23H2,1-7H3,(H,43,44)/t25-,26+,29-,30+,31-,37-,38+,39+,40-/m0/s1
• InChIKey: DGZSZSSBSHOFQA-VFYKNIMSSA-N
• XLogP: 10.06
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.98
LogP ≤ 5	10.06
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,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-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,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 102593456) is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-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,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-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,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-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)C[C@@H](OC(=O)c6cccs6)[C@H](OC(=O)c6cccs6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is DGZSZSSBSHOFQA-VFYKNIMSSA-N. The full InChI is InChI=1S/C40H52O6S2/c1-35(2)16-18-40(34(43)44)19-17-38(6)24(25(40)22-35)12-13-30-37(5)23-26(45-32(41)27-10-8-20-47-27)31(46-33(42)28-11-9-21-48-28)36(3,4)29(37)14-15-39(30,38)7/h8-12,20-21,25-26,29-31H,13-19,22-23H2,1-7H3,(H,43,44)/t25-,26+,29-,30+,31-,37-,38+,39+,40-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 692.98 g/mol, XLogP of 10.06, 5 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,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 102593456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).