methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate

C31H46O4 — CID 22296839

IUPACmethyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O
InChIInChI=1S/C31H46O4/c1-26(2)15-16-31(25(34)35-8)20(17-26)19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-29(22,6)30(19,7)18-24(31)33/h9,20-22H,10-18H2,1-8H3/t20-,21-,22+,28-,29+,30+,31+/m0/s1
InChIKeyDLWDADSXJIOQJS-WMROHCHKSA-N
MW482.71 g/mol
LogP6.71
Rot. Bonds1

About methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate

methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate (PubChem CID 22296839) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate
PubChem CID22296839
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Namemethyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O
InChIInChI=1S/C31H46O4/c1-26(2)15-16-31(25(34)35-8)20(17-26)19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-29(22,6)30(19,7)18-24(31)33/h9,20-22H,10-18H2,1-8H3/t20-,21-,22+,28-,29+,30+,31+/m0/s1
InChIKeyDLWDADSXJIOQJS-WMROHCHKSA-N
XLogP6.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate with MolForge

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Related Compounds

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Ursonic Acid
CID 9890209
Olean-12-en-28-oic acid
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3-Oxoglycyrrhetinic acid
CID 111253
CID 476486
CID 476486
alpha-Boswellic acid acetate
CID 4209683
20-Epikoetjapic Acid
CID 10790564
Katononic acid
CID 9981416

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate (CID 22296839) is methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2=O.
What is the InChIKey of methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate?
The InChIKey is DLWDADSXJIOQJS-WMROHCHKSA-N. The full InChI is InChI=1S/C31H46O4/c1-26(2)15-16-31(25(34)35-8)20(17-26)19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-29(22,6)30(19,7)18-24(31)33/h9,20-22H,10-18H2,1-8H3/t20-,21-,22+,28-,29+,30+,31+/m0/s1.
What are the key properties of methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate?
methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate has a molecular weight of 482.71 g/mol, XLogP of 6.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-dioxo-1,3,4,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 22296839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).