(3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid

C32H47ClO4 — CID 56653406

About (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid

(3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid (PubChem CID 56653406) has the molecular formula C32H47ClO4 and a molecular weight of 531.18 g/mol. Its IUPAC name is (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid
• PubChem CID: 56653406
• Molecular Formula: C32H47ClO4
• Molecular Weight: 531.18 g/mol
• Exact Mass: 530.32
• IUPAC Name: (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid
• SMILES: CC(=O)O[C@@H]1CC[C@]2(C)C3=C(Cl)C=C4C5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2[C@@]1(C)C(=O)O
• InChI: InChI=1S/C32H47ClO4/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(33)26-29(5)13-11-24(37-20(3)34)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-25H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25?,28-,29+,30-,31-,32-/m1/s1
• InChIKey: DOMYLRWEKSTPCL-ZMCUICTLSA-N
• XLogP: 8.15
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.18
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid?

The IUPAC name of (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid (CID 56653406) is (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid.

What is the SMILES notation for (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid?

The canonical SMILES for (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid is CC(=O)O[C@@H]1CC[C@]2(C)C3=C(Cl)C=C4C5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2[C@@]1(C)C(=O)O.

What is the InChIKey of (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid?

The InChIKey is DOMYLRWEKSTPCL-ZMCUICTLSA-N. The full InChI is InChI=1S/C32H47ClO4/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(33)26-29(5)13-11-24(37-20(3)34)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-25H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25?,28-,29+,30-,31-,32-/m1/s1.

What are the key properties of (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid?

(3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid has a molecular weight of 531.18 g/mol, XLogP of 8.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6aS,6bR,8aR,11R,12S,14bS)-3-acetyloxy-14-chloro-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 56653406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).