(3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C40H58O8 — CID 11700306

About (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

(3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 11700306) has the molecular formula C40H58O8 and a molecular weight of 666.90 g/mol. Its IUPAC name is (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 11700306
• Molecular Formula: C40H58O8
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.41
• IUPAC Name: (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: COc1cc(C(=O)OC(=O)[C@]23CC[C@@H](C)[C@H](C)C2C2=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)cc(OC)c1OC
• InChI: InChI=1S/C40H58O8/c1-22-13-16-40(35(44)48-34(43)24-19-27(45-8)32(47-10)28(20-24)46-9)18-17-38(6)25(31(40)23(22)2)11-12-30-37(5)21-26(41)33(42)36(3,4)29(37)14-15-39(30,38)7/h11,19-20,22-23,26,29-31,33,41-42H,12-18,21H2,1-10H3/t22-,23+,26-,29?,30?,31?,33+,37+,38-,39-,40+/m1/s1
• InChIKey: RTIBQSUQXGZDDA-NWKLVCPUSA-N
• XLogP: 7.39
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 11700306) is (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is COc1cc(C(=O)OC(=O)[C@]23CC[C@@H](C)[C@H](C)C2C2=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)cc(OC)c1OC.

What is the InChIKey of (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is RTIBQSUQXGZDDA-NWKLVCPUSA-N. The full InChI is InChI=1S/C40H58O8/c1-22-13-16-40(35(44)48-34(43)24-19-27(45-8)32(47-10)28(20-24)46-9)18-17-38(6)25(31(40)23(22)2)11-12-30-37(5)21-26(41)33(42)36(3,4)29(37)14-15-39(30,38)7/h11,19-20,22-23,26,29-31,33,41-42H,12-18,21H2,1-10H3/t22-,23+,26-,29?,30?,31?,33+,37+,38-,39-,40+/m1/s1.

What are the key properties of (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

(3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 666.90 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-trimethoxybenzoyl) (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 11700306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).