[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

C34H48O8 — CID 75288194

IUPAC[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CC(O)C4C(C)C(=O)C=CC45CC35CCC12C)C(C)CO
InChIInChI=1S/C34H48O8/c1-17(15-35)18(2)29(40)30(42-22(6)37)20(4)28-25(41-21(5)36)14-32(8)26-13-24(39)27-19(3)23(38)9-10-34(27)16-33(26,34)12-11-31(28,32)7/h9-10,17,19-20,24-28,30,35,39H,2,11-16H2,1,3-8H3
InChIKeyHEMHDIHNEPEXBX-UHFFFAOYSA-N
MW584.75 g/mol
LogP4.21
Rot. Bonds8

About [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (PubChem CID 75288194) has the molecular formula C34H48O8 and a molecular weight of 584.75 g/mol. Its IUPAC name is [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
PubChem CID75288194
Molecular FormulaC34H48O8
Molecular Weight584.75 g/mol
Exact Mass584.33
IUPAC Name[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CC(O)C4C(C)C(=O)C=CC45CC35CCC12C)C(C)CO
InChIInChI=1S/C34H48O8/c1-17(15-35)18(2)29(40)30(42-22(6)37)20(4)28-25(41-21(5)36)14-32(8)26-13-24(39)27-19(3)23(38)9-10-34(27)16-33(26,34)12-11-31(28,32)7/h9-10,17,19-20,24-28,30,35,39H,2,11-16H2,1,3-8H3
InChIKeyHEMHDIHNEPEXBX-UHFFFAOYSA-N
XLogP4.21
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The IUPAC name of [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 75288194) is [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.
What is the SMILES notation for [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The canonical SMILES for [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is C=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CC(O)C4C(C)C(=O)C=CC45CC35CCC12C)C(C)CO.
What is the InChIKey of [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The InChIKey is HEMHDIHNEPEXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O8/c1-17(15-35)18(2)29(40)30(42-22(6)37)20(4)28-25(41-21(5)36)14-32(8)26-13-24(39)27-19(3)23(38)9-10-34(27)16-33(26,34)12-11-31(28,32)7/h9-10,17,19-20,24-28,30,35,39H,2,11-16H2,1,3-8H3.
What are the key properties of [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate has a molecular weight of 584.75 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is sourced from PubChem (CID 75288194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).