methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate

C30H44O4 — CID 138567976

About methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate

methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 138567976) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 138567976
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@H](C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C30H44O4/c1-18-19-8-11-28(5)23(27(19,4)10-9-21(18)31)16-22(32)24-20-17-26(2,3)12-14-30(20,25(33)34-7)15-13-29(24,28)6/h16,18-20,24H,8-15,17H2,1-7H3/t18-,19?,20?,24?,27-,28+,29+,30-/m0/s1
• InChIKey: MJZCZUJFTUEKRK-SPISBLNJSA-N
• XLogP: 6.32
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate (CID 138567976) is methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)CCC(=O)[C@@H](C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

The InChIKey is MJZCZUJFTUEKRK-SPISBLNJSA-N. The full InChI is InChI=1S/C30H44O4/c1-18-19-8-11-28(5)23(27(19,4)10-9-21(18)31)16-22(32)24-20-17-26(2,3)12-14-30(20,25(33)34-7)15-13-29(24,28)6/h16,18-20,24H,8-15,17H2,1-7H3/t18-,19?,20?,24?,27-,28+,29+,30-/m0/s1.

What are the key properties of methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate?

methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 468.68 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 138567976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).