(1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid

C40H56O7 — CID 163010665

About (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid

(1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid (PubChem CID 163010665) has the molecular formula C40H56O7 and a molecular weight of 648.88 g/mol. Its IUPAC name is (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid
• PubChem CID: 163010665
• Molecular Formula: C40H56O7
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.40
• IUPAC Name: (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid
• SMILES: COc1ccc(C=CC(=O)O[C@@H]2[C@H](O)C[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)C[C@@H](C(=O)O)[C@H]6CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1O
• InChI: InChI=1S/C40H56O7/c1-22-19-26(36(44)45)25-15-17-39(6)27(34(25)23(22)2)11-13-32-38(5)21-29(42)35(37(3,4)31(38)16-18-40(32,39)7)47-33(43)14-10-24-9-12-30(46-8)28(41)20-24/h9-12,14,20,22-23,25-26,29,31-32,34-35,41-42H,13,15-19,21H2,1-8H3,(H,44,45)/t22-,23+,25-,26-,29-,31+,32-,34-,35-,38+,39-,40-/m1/s1
• InChIKey: ZVKVEBFQRKPFKG-UYHPZCMQSA-N
• XLogP: 7.89
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid?

The IUPAC name of (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid (CID 163010665) is (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid.

What is the SMILES notation for (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid?

The canonical SMILES for (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid is COc1ccc(C=CC(=O)O[C@@H]2[C@H](O)C[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)C[C@@H](C(=O)O)[C@H]6CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1O.

What is the InChIKey of (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid?

The InChIKey is ZVKVEBFQRKPFKG-UYHPZCMQSA-N. The full InChI is InChI=1S/C40H56O7/c1-22-19-26(36(44)45)25-15-17-39(6)27(34(25)23(22)2)11-13-32-38(5)21-29(42)35(37(3,4)31(38)16-18-40(32,39)7)47-33(43)14-10-24-9-12-30(46-8)28(41)20-24/h9-12,14,20,22-23,25-26,29,31-32,34-35,41-42H,13,15-19,21H2,1-8H3,(H,44,45)/t22-,23+,25-,26-,29-,31+,32-,34-,35-,38+,39-,40-/m1/s1.

What are the key properties of (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid?

(1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid has a molecular weight of 648.88 g/mol, XLogP of 7.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bR)-11-hydroxy-10-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid is sourced from PubChem (CID 163010665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).