(9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate

C41H58O10 — CID 162825496

IUPAC(9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(O)C1CCC13CC(CCC12C)C(C)(OC(=O)C1(C)CCCC2(C)C4=CCC5C(O)C4(CCC12)C(=O)C5(O)CO)C3=O
InChIInChI=1S/C41H58O10/c1-33-14-7-15-34(2,25(33)13-20-39-26(33)10-9-24(28(39)43)40(48,22-42)30(39)45)32(47)51-37(5)23-11-18-36(4)38(21-23,29(37)44)19-12-27-35(3,31(46)50-6)16-8-17-41(27,36)49/h10,23-25,27-28,42-43,48-49H,7-9,11-22H2,1-6H3
InChIKeyGWRUAVYEUUPHFW-UHFFFAOYSA-N
MW710.90 g/mol
LogP4.37
Rot. Bonds4

About (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate

(9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate (PubChem CID 162825496) has the molecular formula C41H58O10 and a molecular weight of 710.90 g/mol. Its IUPAC name is (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate.

Molecular Properties

Compound Name(9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
PubChem CID162825496
Molecular FormulaC41H58O10
Molecular Weight710.90 g/mol
Exact Mass710.40
IUPAC Name(9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(O)C1CCC13CC(CCC12C)C(C)(OC(=O)C1(C)CCCC2(C)C4=CCC5C(O)C4(CCC12)C(=O)C5(O)CO)C3=O
InChIInChI=1S/C41H58O10/c1-33-14-7-15-34(2,25(33)13-20-39-26(33)10-9-24(28(39)43)40(48,22-42)30(39)45)32(47)51-37(5)23-11-18-36(4)38(21-23,29(37)44)19-12-27-35(3,31(46)50-6)16-8-17-41(27,36)49/h10,23-25,27-28,42-43,48-49H,7-9,11-22H2,1-6H3
InChIKeyGWRUAVYEUUPHFW-UHFFFAOYSA-N
XLogP4.37
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.90
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The IUPAC name of (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate (CID 162825496) is (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate.
What is the SMILES notation for (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The canonical SMILES for (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate is COC(=O)C1(C)CCCC2(O)C1CCC13CC(CCC12C)C(C)(OC(=O)C1(C)CCCC2(C)C4=CCC5C(O)C4(CCC12)C(=O)C5(O)CO)C3=O.
What is the InChIKey of (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
The InChIKey is GWRUAVYEUUPHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O10/c1-33-14-7-15-34(2,25(33)13-20-39-26(33)10-9-24(28(39)43)40(48,22-42)30(39)45)32(47)51-37(5)23-11-18-36(4)38(21-23,29(37)44)19-12-27-35(3,31(46)50-6)16-8-17-41(27,36)49/h10,23-25,27-28,42-43,48-49H,7-9,11-22H2,1-6H3.
What are the key properties of (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate?
(9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate has a molecular weight of 710.90 g/mol, XLogP of 4.37, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate is sourced from PubChem (CID 162825496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).