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

C34H49O10P — CID 75288711

IUPAC[15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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)C3CCC4C(C)C(=O)C=CC45CC35CCC12C)C(C)COP(=O)(O)O
InChIInChI=1S/C34H49O10P/c1-18(16-42-45(39,40)41)19(2)29(38)30(44-23(6)36)21(4)28-26(43-22(5)35)15-32(8)27-10-9-24-20(3)25(37)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,18,20-21,24,26-28,30H,2,9-10,13-17H2,1,3-8H3,(H2,39,40,41)
InChIKeyRPHAOFQBHXEBJL-UHFFFAOYSA-N
MW648.73 g/mol
LogP5.36
Rot. Bonds10

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

[15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (PubChem CID 75288711) has the molecular formula C34H49O10P and a molecular weight of 648.73 g/mol. Its IUPAC name is [15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
PubChem CID75288711
Molecular FormulaC34H49O10P
Molecular Weight648.73 g/mol
Exact Mass648.31
IUPAC Name[15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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)C3CCC4C(C)C(=O)C=CC45CC35CCC12C)C(C)COP(=O)(O)O
InChIInChI=1S/C34H49O10P/c1-18(16-42-45(39,40)41)19(2)29(38)30(44-23(6)36)21(4)28-26(43-22(5)35)15-32(8)27-10-9-24-20(3)25(37)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,18,20-21,24,26-28,30H,2,9-10,13-17H2,1,3-8H3,(H2,39,40,41)
InChIKeyRPHAOFQBHXEBJL-UHFFFAOYSA-N
XLogP5.36
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 75288711) is [15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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)C3CCC4C(C)C(=O)C=CC45CC35CCC12C)C(C)COP(=O)(O)O.
What is the InChIKey of [15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The InChIKey is RPHAOFQBHXEBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49O10P/c1-18(16-42-45(39,40)41)19(2)29(38)30(44-23(6)36)21(4)28-26(43-22(5)35)15-32(8)27-10-9-24-20(3)25(37)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,18,20-21,24,26-28,30H,2,9-10,13-17H2,1,3-8H3,(H2,39,40,41).
What are the key properties of [15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
[15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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 648.73 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-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 75288711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).