(6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid

C35H50O3 — CID 143680983

About (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid

(6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid (PubChem CID 143680983) has the molecular formula C35H50O3 and a molecular weight of 518.78 g/mol. Its IUPAC name is (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 143680983
• Molecular Formula: C35H50O3
• Molecular Weight: 518.78 g/mol
• Exact Mass: 518.38
• IUPAC Name: (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid
• SMILES: CCCC1=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C(=O)O)CC[C@@]4(C)C3(C)CCC2C(C)C1=C1CC1
• InChI: InChI=1S/C35H50O3/c1-8-9-23-19-32(5)24(21(2)28(23)22-10-11-22)12-13-33(6)27(32)18-26(36)29-25-20-31(3,4)14-16-35(25,30(37)38)17-15-34(29,33)7/h18-19,21,24-25,29H,8-17,20H2,1-7H3,(H,37,38)/t21?,24?,25?,29?,32?,33?,34-,35?/m1/s1
• InChIKey: OXPHJQNAOQYNPB-LAMHELFESA-N
• XLogP: 8.70
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.78
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid (CID 143680983) is (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid is CCCC1=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C(=O)O)CC[C@@]4(C)C3(C)CCC2C(C)C1=C1CC1.

What is the InChIKey of (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid?

The InChIKey is OXPHJQNAOQYNPB-LAMHELFESA-N. The full InChI is InChI=1S/C35H50O3/c1-8-9-23-19-32(5)24(21(2)28(23)22-10-11-22)12-13-33(6)27(32)18-26(36)29-25-20-31(3,4)14-16-35(25,30(37)38)17-15-34(29,33)7/h18-19,21,24-25,29H,8-17,20H2,1-7H3,(H,37,38)/t21?,24?,25?,29?,32?,33?,34-,35?/m1/s1.

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

(6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid has a molecular weight of 518.78 g/mol, XLogP of 8.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR)-10-cyclopropylidene-2,2,6a,6b,9,12a-hexamethyl-14-oxo-11-propyl-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 143680983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).