[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate

C28H38O14 — CID 24862327

IUPAC[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]12C
InChIInChI=1S/C28H38O14/c1-12-11-18-28(37,27(8,36)24(34)42-18)23(41-16(5)32)21-25(6,10-9-17(26(21,7)35)38-13(2)29)22(40-15(4)31)19(33)20(12)39-14(3)30/h9-11,17-23,33,35-37H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22-,23+,25+,26-,27-,28+/m1/s1
InChIKeyWRMRTVQZNMWLDP-ARBHOCKGSA-N
MW598.60 g/mol
LogP-0.62
Rot. Bonds4

About [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate

[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate (PubChem CID 24862327) has the molecular formula C28H38O14 and a molecular weight of 598.60 g/mol. Its IUPAC name is [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate
PubChem CID24862327
Molecular FormulaC28H38O14
Molecular Weight598.60 g/mol
Exact Mass598.23
IUPAC Name[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]12C
InChIInChI=1S/C28H38O14/c1-12-11-18-28(37,27(8,36)24(34)42-18)23(41-16(5)32)21-25(6,10-9-17(26(21,7)35)38-13(2)29)22(40-15(4)31)19(33)20(12)39-14(3)30/h9-11,17-23,33,35-37H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22-,23+,25+,26-,27-,28+/m1/s1
InChIKeyWRMRTVQZNMWLDP-ARBHOCKGSA-N
XLogP-0.62
TPSA212.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate (CID 24862327) is [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)[C@@](C)(O)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]12C.
What is the InChIKey of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate?
The InChIKey is WRMRTVQZNMWLDP-ARBHOCKGSA-N. The full InChI is InChI=1S/C28H38O14/c1-12-11-18-28(37,27(8,36)24(34)42-18)23(41-16(5)32)21-25(6,10-9-17(26(21,7)35)38-13(2)29)22(40-15(4)31)19(33)20(12)39-14(3)30/h9-11,17-23,33,35-37H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22-,23+,25+,26-,27-,28+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate?
[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate has a molecular weight of 598.60 g/mol, XLogP of -0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13S,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate is sourced from PubChem (CID 24862327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).