methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

C31H46O6 — CID 85277413

IUPACmethyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
SMILESC=C(C)C(=O)CCC(C=O)C1CCC2(C)C3CCC4C(C)(C(=O)OC)C(O)CC(O)C45CC35CCC12C
InChIInChI=1S/C31H46O6/c1-18(2)21(33)8-7-19(16-32)20-11-12-28(4)22-9-10-23-29(5,26(36)37-6)24(34)15-25(35)31(23)17-30(22,31)14-13-27(20,28)3/h16,19-20,22-25,34-35H,1,7-15,17H2,2-6H3
InChIKeyNGBSMGBGLBXIAG-UHFFFAOYSA-N
MW514.70 g/mol
LogP4.65
Rot. Bonds7

About methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (PubChem CID 85277413) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
PubChem CID85277413
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Namemethyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
SMILESC=C(C)C(=O)CCC(C=O)C1CCC2(C)C3CCC4C(C)(C(=O)OC)C(O)CC(O)C45CC35CCC12C
InChIInChI=1S/C31H46O6/c1-18(2)21(33)8-7-19(16-32)20-11-12-28(4)22-9-10-23-29(5,26(36)37-6)24(34)15-25(35)31(23)17-30(22,31)14-13-27(20,28)3/h16,19-20,22-25,34-35H,1,7-15,17H2,2-6H3
InChIKeyNGBSMGBGLBXIAG-UHFFFAOYSA-N
XLogP4.65
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate with MolForge

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Related Compounds

(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 164769817
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 162927598
methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 10768193
(6R)-6-[(1S,3R,6S,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-1-en-3-one
CID 177489260
(6R)-6-[(1S,3R,6S,8R,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-1-en-3-one
CID 162922321
(6R)-6-[(1S,3R,6S,8S,11R,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-1-en-3-one
CID 162922323
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 162942678
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 163009328
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 162823156
(1S,3S,4S,6S,7S,8R,10S,11S,12S,15R,16R)-4,6,10-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 10720258
4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 85276874
(2R)-6-methyl-2-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-5-enal
CID 163073050

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?
The IUPAC name of methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (CID 85277413) is methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.
What is the SMILES notation for methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?
The canonical SMILES for methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is C=C(C)C(=O)CCC(C=O)C1CCC2(C)C3CCC4C(C)(C(=O)OC)C(O)CC(O)C45CC35CCC12C.
What is the InChIKey of methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?
The InChIKey is NGBSMGBGLBXIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6/c1-18(2)21(33)8-7-19(16-32)20-11-12-28(4)22-9-10-23-29(5,26(36)37-6)24(34)15-25(35)31(23)17-30(22,31)14-13-27(20,28)3/h16,19-20,22-25,34-35H,1,7-15,17H2,2-6H3.
What are the key properties of methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?
methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate has a molecular weight of 514.70 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is sourced from PubChem (CID 85277413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).