[(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate

C29H38O7 — CID 57095096

IUPAC[(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate
SMILESCCCC(=O)OC1C[C@H]2[C@@H]3CC(OC(=O)CCC)[C@H](C(C)=O)[C@@]3(C)CC3O[C@]32[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C29H38O7/c1-6-8-24(32)34-21-14-19-18-13-22(35-25(33)9-7-2)26(16(3)30)27(18,4)15-23-29(19,36-23)28(5)11-10-17(31)12-20(21)28/h10-12,18-19,21-23,26H,6-9,13-15H2,1-5H3/t18-,19-,21?,22?,23?,26-,27-,28-,29-/m0/s1
InChIKeyVTNDZWHYRWYCNY-QCHBCUMFSA-N
MW498.62 g/mol
LogP4.27
Rot. Bonds7

About [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate

[(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate (PubChem CID 57095096) has the molecular formula C29H38O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate.

Molecular Properties

Compound Name[(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate
PubChem CID57095096
Molecular FormulaC29H38O7
Molecular Weight498.62 g/mol
Exact Mass498.26
IUPAC Name[(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate
SMILESCCCC(=O)OC1C[C@H]2[C@@H]3CC(OC(=O)CCC)[C@H](C(C)=O)[C@@]3(C)CC3O[C@]32[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C29H38O7/c1-6-8-24(32)34-21-14-19-18-13-22(35-25(33)9-7-2)26(16(3)30)27(18,4)15-23-29(19,36-23)28(5)11-10-17(31)12-20(21)28/h10-12,18-19,21-23,26H,6-9,13-15H2,1-5H3/t18-,19-,21?,22?,23?,26-,27-,28-,29-/m0/s1
InChIKeyVTNDZWHYRWYCNY-QCHBCUMFSA-N
XLogP4.27
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate with MolForge

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Related Compounds

[(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 88761938
(1S,2S,8S,11S,13R,14S,15S,17S)-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 71316379
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-(2-chloroacetyl)-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 57261706
(1S,2S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,8,13,15-tetramethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171034792
14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 20526891
(2S,8S,10S,11S,14R,15S,17S)-14-acetyl-14-hydroxy-2,8,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 87521433
[(8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] butanoate
CID 57134646
[2-[(1R,2S,8S,10S,11R,14R,15R,17R)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035407
[2-[(1R,2S,8S,10S,11R,14R,15S,17S)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035406
(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) butanoate
CID 18320264
(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid
CID 169440519
(1S,8S,13R,14R,17S)-8-fluoro-2,13,15-trimethyl-5-oxo-14-propanoyloxy-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carbothioic S-acid
CID 58653053

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate?
The IUPAC name of [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate (CID 57095096) is [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate.
What is the SMILES notation for [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate?
The canonical SMILES for [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate is CCCC(=O)OC1C[C@H]2[C@@H]3CC(OC(=O)CCC)[C@H](C(C)=O)[C@@]3(C)CC3O[C@]32[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate?
The InChIKey is VTNDZWHYRWYCNY-QCHBCUMFSA-N. The full InChI is InChI=1S/C29H38O7/c1-6-8-24(32)34-21-14-19-18-13-22(35-25(33)9-7-2)26(16(3)30)27(18,4)15-23-29(19,36-23)28(5)11-10-17(31)12-20(21)28/h10-12,18-19,21-23,26H,6-9,13-15H2,1-5H3/t18-,19-,21?,22?,23?,26-,27-,28-,29-/m0/s1.
What are the key properties of [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate?
[(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate has a molecular weight of 498.62 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10S,11S,14R,15S)-14-acetyl-8-butanoyloxy-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-13-yl] butanoate is sourced from PubChem (CID 57095096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).