methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate

C33H45NO4 — CID 146506400

About methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate

methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate (PubChem CID 146506400) has the molecular formula C33H45NO4 and a molecular weight of 519.73 g/mol. Its IUPAC name is methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate
• PubChem CID: 146506400
• Molecular Formula: C33H45NO4
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.33
• IUPAC Name: methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate
• SMILES: COC(=O)C[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C33H45NO4/c1-28(2)23-9-10-32(6)24(31(23,5)16-20(19-34)27(28)37)15-22(35)26-21-17-29(3,18-25(36)38-8)11-12-30(21,4)13-14-33(26,32)7/h15-16,21,23,26H,9-14,17-18H2,1-8H3/t21-,23-,26?,29-,30+,31-,32+,33+/m0/s1
• InChIKey: XXDUZFYDVUOFOP-UZHRFLFDSA-N
• XLogP: 6.77
• TPSA: 84.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate (CID 146506400) is methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate is COC(=O)C[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate?

The InChIKey is XXDUZFYDVUOFOP-UZHRFLFDSA-N. The full InChI is InChI=1S/C33H45NO4/c1-28(2)23-9-10-32(6)24(31(23,5)16-20(19-34)27(28)37)15-22(35)26-21-17-29(3,18-25(36)38-8)11-12-30(21,4)13-14-33(26,32)7/h15-16,21,23,26H,9-14,17-18H2,1-8H3/t21-,23-,26?,29-,30+,31-,32+,33+/m0/s1.

What are the key properties of methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate?

methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate has a molecular weight of 519.73 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4aR,6aR,6bS,8aR,12aS,14bS)-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-2-yl]acetate is sourced from PubChem (CID 146506400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).