(3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

C24H36O7 — CID 130457900

IUPAC(3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
SMILESC/C(=C/[C@@H](C)CO)[C@@H]1C[C@H](O)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](O)[C@H](O)C(=O)O1
InChIInChI=1S/C24H36O7/c1-14(13-25)8-15(2)20-11-18(26)12-21(28)24(3,4)17-7-5-6-16(9-17)10-19(27)22(29)23(30)31-20/h5-9,14,18-22,25-29H,10-13H2,1-4H3/b15-8-/t14-,18+,19-,20+,21+,22+/m1/s1
InChIKeyUGJHKTMTZDSTDU-HQTRZRHFSA-N
MW436.55 g/mol
LogP1.23
Rot. Bonds3

About (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

(3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one (PubChem CID 130457900) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one.

Molecular Properties

Compound Name(3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
PubChem CID130457900
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name(3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
SMILESC/C(=C/[C@@H](C)CO)[C@@H]1C[C@H](O)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](O)[C@H](O)C(=O)O1
InChIInChI=1S/C24H36O7/c1-14(13-25)8-15(2)20-11-18(26)12-21(28)24(3,4)17-7-5-6-16(9-17)10-19(27)22(29)23(30)31-20/h5-9,14,18-22,25-29H,10-13H2,1-4H3/b15-8-/t14-,18+,19-,20+,21+,22+/m1/s1
InChIKeyUGJHKTMTZDSTDU-HQTRZRHFSA-N
XLogP1.23
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?
The IUPAC name of (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one (CID 130457900) is (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one.
What is the SMILES notation for (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?
The canonical SMILES for (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one is C/C(=C/[C@@H](C)CO)[C@@H]1C[C@H](O)C[C@H](O)C(C)(C)c2cccc(c2)C[C@@H](O)[C@H](O)C(=O)O1.
What is the InChIKey of (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?
The InChIKey is UGJHKTMTZDSTDU-HQTRZRHFSA-N. The full InChI is InChI=1S/C24H36O7/c1-14(13-25)8-15(2)20-11-18(26)12-21(28)24(3,4)17-7-5-6-16(9-17)10-19(27)22(29)23(30)31-20/h5-9,14,18-22,25-29H,10-13H2,1-4H3/b15-8-/t14-,18+,19-,20+,21+,22+/m1/s1.
What are the key properties of (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one?
(3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one has a molecular weight of 436.55 g/mol, XLogP of 1.23, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S,9R,11S)-3,4,9,11-tetrahydroxy-7-[(Z,4R)-5-hydroxy-4-methylpent-2-en-2-yl]-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one is sourced from PubChem (CID 130457900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).