(1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid

C24H34O6 — CID 71578802

IUPAC(1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C=C(C(=O)O)[C@H](C[C@H](OC(C)=O)[C@H]12)C3
InChIInChI=1S/C24H34O6/c1-14(25)29-13-22(3)7-5-8-23(4)19(22)6-9-24-11-16(17(12-24)21(27)28)10-18(20(23)24)30-15(2)26/h12,16,18-20H,5-11,13H2,1-4H3,(H,27,28)/t16-,18+,19-,20+,22-,23-,24+/m1/s1
InChIKeyONGLJJBMKPIZJW-MKWYICQCSA-N
MW418.53 g/mol
LogP4.12
Rot. Bonds4

About (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid

(1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid (PubChem CID 71578802) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
PubChem CID71578802
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C=C(C(=O)O)[C@H](C[C@H](OC(C)=O)[C@H]12)C3
InChIInChI=1S/C24H34O6/c1-14(25)29-13-22(3)7-5-8-23(4)19(22)6-9-24-11-16(17(12-24)21(27)28)10-18(20(23)24)30-15(2)26/h12,16,18-20H,5-11,13H2,1-4H3,(H,27,28)/t16-,18+,19-,20+,22-,23-,24+/m1/s1
InChIKeyONGLJJBMKPIZJW-MKWYICQCSA-N
XLogP4.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid?
The IUPAC name of (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid (CID 71578802) is (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid?
The canonical SMILES for (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid is CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C=C(C(=O)O)[C@H](C[C@H](OC(C)=O)[C@H]12)C3.
What is the InChIKey of (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid?
The InChIKey is ONGLJJBMKPIZJW-MKWYICQCSA-N. The full InChI is InChI=1S/C24H34O6/c1-14(25)29-13-22(3)7-5-8-23(4)19(22)6-9-24-11-16(17(12-24)21(27)28)10-18(20(23)24)30-15(2)26/h12,16,18-20H,5-11,13H2,1-4H3,(H,27,28)/t16-,18+,19-,20+,22-,23-,24+/m1/s1.
What are the key properties of (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid?
(1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid has a molecular weight of 418.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid is sourced from PubChem (CID 71578802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).