10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid

C34H50O7 — CID 4529703

About 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid

10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 4529703) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 4529703
• Molecular Formula: C34H50O7
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.36
• IUPAC Name: 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(C)CCC3(C(=O)O)CCC21C
• InChI: InChI=1S/C34H50O7/c1-20(35)40-19-31(6)25-9-12-33(8)27(30(25,5)11-10-26(31)41-21(2)36)24(37)17-22-23-18-29(3,4)13-15-34(23,28(38)39)16-14-32(22,33)7/h17,23,25-27H,9-16,18-19H2,1-8H3,(H,38,39)
• InChIKey: KBLYXYBUIJSJAE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 4529703) is 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(C)CCC3(C(=O)O)CCC21C.

What is the InChIKey of 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is KBLYXYBUIJSJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O7/c1-20(35)40-19-31(6)25-9-12-33(8)27(30(25,5)11-10-26(31)41-21(2)36)24(37)17-22-23-18-29(3,4)13-15-34(23,28(38)39)16-14-32(22,33)7/h17,23,25-27H,9-16,18-19H2,1-8H3,(H,38,39).

What are the key properties of 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid?

10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 570.77 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 4529703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).