[(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate

C26H34O12 — CID 11753019

IUPAC[(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](O)[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213
InChIInChI=1S/C26H34O12/c1-11-10-16-26(25(7,38-26)22(32)37-16)21(36-14(4)29)19-23(5,20(31)17(30)18(11)35-13(3)28)9-8-15(24(19,6)33)34-12(2)27/h8-10,15-21,30-31,33H,1-7H3/b11-10-/t15-,16+,17-,18+,19-,20+,21-,23+,24-,25+,26+/m1/s1
InChIKeySHLNEQNTFRQLDN-MCTAPNGHSA-N
MW538.55 g/mol
LogP-0.14
Rot. Bonds3

About [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate

[(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate (PubChem CID 11753019) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
PubChem CID11753019
Molecular FormulaC26H34O12
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name[(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](O)[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213
InChIInChI=1S/C26H34O12/c1-11-10-16-26(25(7,38-26)22(32)37-16)21(36-14(4)29)19-23(5,20(31)17(30)18(11)35-13(3)28)9-8-15(24(19,6)33)34-12(2)27/h8-10,15-21,30-31,33H,1-7H3/b11-10-/t15-,16+,17-,18+,19-,20+,21-,23+,24-,25+,26+/m1/s1
InChIKeySHLNEQNTFRQLDN-MCTAPNGHSA-N
XLogP-0.14
TPSA178.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate 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,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The IUPAC name of [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate (CID 11753019) is [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate is CC(=O)O[C@@H]1[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](O)[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]213.
What is the InChIKey of [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The InChIKey is SHLNEQNTFRQLDN-MCTAPNGHSA-N. The full InChI is InChI=1S/C26H34O12/c1-11-10-16-26(25(7,38-26)22(32)37-16)21(36-14(4)29)19-23(5,20(31)17(30)18(11)35-13(3)28)9-8-15(24(19,6)33)34-12(2)27/h8-10,15-21,30-31,33H,1-7H3/b11-10-/t15-,16+,17-,18+,19-,20+,21-,23+,24-,25+,26+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
[(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate has a molecular weight of 538.55 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,8S,9R,10S,11S,12Z,14S,17R)-2,11-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate is sourced from PubChem (CID 11753019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).