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

C34H48O13 — CID 11445242

IUPAC[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C34H48O13/c1-9-10-11-12-13-14-24(38)46-26-18(2)17-23-34(33(8,47-34)30(40)45-23)29(44-21(5)37)27-31(6,28(25(26)39)43-20(4)36)16-15-22(32(27,7)41)42-19(3)35/h15-17,22-23,25-29,39,41H,9-14H2,1-8H3/b18-17-/t22-,23+,25-,26+,27-,28+,29-,31+,32-,33+,34+/m1/s1
InChIKeyFLOSHVVWPCFVPS-JNTBWSLFSA-N
MW664.74 g/mol
LogP2.77
Rot. Bonds10

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

[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate (PubChem CID 11445242) has the molecular formula C34H48O13 and a molecular weight of 664.74 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate
PubChem CID11445242
Molecular FormulaC34H48O13
Molecular Weight664.74 g/mol
Exact Mass664.31
IUPAC Name[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C34H48O13/c1-9-10-11-12-13-14-24(38)46-26-18(2)17-23-34(33(8,47-34)30(40)45-23)29(44-21(5)37)27-31(6,28(25(26)39)43-20(4)36)16-15-22(32(27,7)41)42-19(3)35/h15-17,22-23,25-29,39,41H,9-14H2,1-8H3/b18-17-/t22-,23+,25-,26+,27-,28+,29-,31+,32-,33+,34+/m1/s1
InChIKeyFLOSHVVWPCFVPS-JNTBWSLFSA-N
XLogP2.77
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate 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,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate?
The IUPAC name of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate (CID 11445242) is [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate?
The canonical SMILES for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate?
The InChIKey is FLOSHVVWPCFVPS-JNTBWSLFSA-N. The full InChI is InChI=1S/C34H48O13/c1-9-10-11-12-13-14-24(38)46-26-18(2)17-23-34(33(8,47-34)30(40)45-23)29(44-21(5)37)27-31(6,28(25(26)39)43-20(4)36)16-15-22(32(27,7)41)42-19(3)35/h15-17,22-23,25-29,39,41H,9-14H2,1-8H3/b18-17-/t22-,23+,25-,26+,27-,28+,29-,31+,32-,33+,34+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate?
[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate has a molecular weight of 664.74 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] octanoate is sourced from PubChem (CID 11445242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).