(9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one

C20H30O5 — CID 90788575

IUPAC(9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCO[C@H]1C=CCCC=CC(=O)O[C@H]([C@H](C)C(C)=O)C(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H30O5/c1-13-12-14(2)20(15(3)16(4)21)25-18(22)11-9-7-6-8-10-17(24-5)19(13)23/h8-13,15,17,19-20,23H,6-7H2,1-5H3/t13-,15-,17+,19+,20+/m1/s1
InChIKeyFPBSTQWEHLJEMV-UJSLSXSBSA-N
MW350.46 g/mol
LogP2.99
Rot. Bonds3

About (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one

(9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 90788575) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one.

Molecular Properties

Compound Name(9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
PubChem CID90788575
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
SMILESCO[C@H]1C=CCCC=CC(=O)O[C@H]([C@H](C)C(C)=O)C(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H30O5/c1-13-12-14(2)20(15(3)16(4)21)25-18(22)11-9-7-6-8-10-17(24-5)19(13)23/h8-13,15,17,19-20,23H,6-7H2,1-5H3/t13-,15-,17+,19+,20+/m1/s1
InChIKeyFPBSTQWEHLJEMV-UJSLSXSBSA-N
XLogP2.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 44179792
Vibsanin B
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Vibsanol A
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[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 2-methylpropanoate
CID 137632180
[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(methoxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 137634359
[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] butanoate
CID 137634427
[(1R,2E,4S,6Z,9E,11R)-11-acetyloxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 137644661
14-Hydroxy-3-isopropyl-6,14-dimethyl-15-oxa-bicyclo[8.4.2]hexadeca-2,6,10-trien-16-one
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CID 11034502
[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(E)-4-methoxy-4-methylpent-2-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 52953127
Kromycin
CID 6443728
[11-Hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
CID 72971597

Frequently Asked Questions

What is the IUPAC name of (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?
The IUPAC name of (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 90788575) is (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one.
What is the SMILES notation for (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?
The canonical SMILES for (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one is CO[C@H]1C=CCCC=CC(=O)O[C@H]([C@H](C)C(C)=O)C(C)=C[C@@H](C)[C@@H]1O.
What is the InChIKey of (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?
The InChIKey is FPBSTQWEHLJEMV-UJSLSXSBSA-N. The full InChI is InChI=1S/C20H30O5/c1-13-12-14(2)20(15(3)16(4)21)25-18(22)11-9-7-6-8-10-17(24-5)19(13)23/h8-13,15,17,19-20,23H,6-7H2,1-5H3/t13-,15-,17+,19+,20+/m1/s1.
What are the key properties of (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?
(9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one has a molecular weight of 350.46 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S,11R,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one is sourced from PubChem (CID 90788575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).