[(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate

C23H28O9 — CID 101499568

IUPAC[(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate
SMILESC=C(C)[C@@H]1C[C@@H](OC(C)=O)[C@@]23O[C@H]2[C@H](C[C@@](C)(O)/C=C2/C=C(C=O)[C@](OC)(C1)O2)OC3=O
InChIInChI=1S/C23H28O9/c1-12(2)14-6-18(29-13(3)25)23-19(32-23)17(30-20(23)26)10-21(4,27)9-16-7-15(11-24)22(8-14,28-5)31-16/h7,9,11,14,17-19,27H,1,6,8,10H2,2-5H3/b16-9-/t14-,17+,18-,19+,21+,22+,23-/m1/s1
InChIKeyKDZCQYKLPCTWIZ-MWZMJNQASA-N
MW448.47 g/mol
LogP1.49
Rot. Bonds4

About [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate

[(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate (PubChem CID 101499568) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate
PubChem CID101499568
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name[(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate
SMILESC=C(C)[C@@H]1C[C@@H](OC(C)=O)[C@@]23O[C@H]2[C@H](C[C@@](C)(O)/C=C2/C=C(C=O)[C@](OC)(C1)O2)OC3=O
InChIInChI=1S/C23H28O9/c1-12(2)14-6-18(29-13(3)25)23-19(32-23)17(30-20(23)26)10-21(4,27)9-16-7-15(11-24)22(8-14,28-5)31-16/h7,9,11,14,17-19,27H,1,6,8,10H2,2-5H3/b16-9-/t14-,17+,18-,19+,21+,22+,23-/m1/s1
InChIKeyKDZCQYKLPCTWIZ-MWZMJNQASA-N
XLogP1.49
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate with MolForge

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Related Compounds

[(1R,12R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 146159748
(10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate
CID 162819040
methyl 17-acetyloxy-3-hydroxy-13-methoxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1,8,14-triene-14-carboxylate
CID 74071023
[(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 137322190
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
CID 163059535
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate
CID 50898139
[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
CID 91810639
(10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl) acetate
CID 162821397
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate?
The IUPAC name of [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate (CID 101499568) is [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate?
The canonical SMILES for [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate is C=C(C)[C@@H]1C[C@@H](OC(C)=O)[C@@]23O[C@H]2[C@H](C[C@@](C)(O)/C=C2/C=C(C=O)[C@](OC)(C1)O2)OC3=O.
What is the InChIKey of [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate?
The InChIKey is KDZCQYKLPCTWIZ-MWZMJNQASA-N. The full InChI is InChI=1S/C23H28O9/c1-12(2)14-6-18(29-13(3)25)23-19(32-23)17(30-20(23)26)10-21(4,27)9-16-7-15(11-24)22(8-14,28-5)31-16/h7,9,11,14,17-19,27H,1,6,8,10H2,2-5H3/b16-9-/t14-,17+,18-,19+,21+,22+,23-/m1/s1.
What are the key properties of [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate?
[(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate has a molecular weight of 448.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate is sourced from PubChem (CID 101499568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).