methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate

C31H44O4 — CID 10696102

About methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 10696102) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate
• PubChem CID: 10696102
• Molecular Formula: C31H44O4
• Molecular Weight: 480.69 g/mol
• Exact Mass: 480.32
• IUPAC Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C31H44O4/c1-18-9-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)17-21(32)25-28(5)12-11-23(33)27(3,4)22(28)10-13-30(25,29)7/h11-12,17-19,22,24-25H,9-10,13-16H2,1-8H3/t18-,19+,22+,24+,25-,28+,29-,30-,31+/m1/s1
• InChIKey: UGUWFNHNNDNHOB-SPIARHCFSA-N
• XLogP: 6.34
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate (CID 10696102) is methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate?

The InChIKey is UGUWFNHNNDNHOB-SPIARHCFSA-N. The full InChI is InChI=1S/C31H44O4/c1-18-9-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)17-21(32)25-28(5)12-11-23(33)27(3,4)22(28)10-13-30(25,29)7/h11-12,17-19,22,24-25H,9-10,13-16H2,1-8H3/t18-,19+,22+,24+,25-,28+,29-,30-,31+/m1/s1.

What are the key properties of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate?

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 480.69 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 10696102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).