[(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate

C30H40O7 — CID 56649400

IUPAC[(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate
SMILESCC(=O)OC[C@]12C(=O)C=C[C@H](O)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C30H40O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-21-19-13-26-30(37-26)25(33)9-8-24(32)29(30,14-35-18(4)31)22(19)10-11-28(20,21)5/h8-9,17,19-23,25-26,33H,6-7,10-14H2,1-5H3/t17-,19-,20+,21-,22-,23+,25-,26+,28+,29-,30+/m0/s1
InChIKeyVMAMMNKZDNJFJE-QZOJIDNLSA-N
MW512.64 g/mol
LogP3.92
Rot. Bonds4

About [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate

[(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate (PubChem CID 56649400) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate
PubChem CID56649400
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name[(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate
SMILESCC(=O)OC[C@]12C(=O)C=C[C@H](O)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C30H40O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-21-19-13-26-30(37-26)25(33)9-8-24(32)29(30,14-35-18(4)31)22(19)10-11-28(20,21)5/h8-9,17,19-23,25-26,33H,6-7,10-14H2,1-5H3/t17-,19-,20+,21-,22-,23+,25-,26+,28+,29-,30+/m0/s1
InChIKeyVMAMMNKZDNJFJE-QZOJIDNLSA-N
XLogP3.92
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate?
The IUPAC name of [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate (CID 56649400) is [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate?
The canonical SMILES for [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate is CC(=O)OC[C@]12C(=O)C=C[C@H](O)[C@]13O[C@@H]3C[C@H]1[C@@H]3CC[C@H]([C@H](C)[C@H]4CC(C)=C(C)C(=O)O4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate?
The InChIKey is VMAMMNKZDNJFJE-QZOJIDNLSA-N. The full InChI is InChI=1S/C30H40O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-21-19-13-26-30(37-26)25(33)9-8-24(32)29(30,14-35-18(4)31)22(19)10-11-28(20,21)5/h8-9,17,19-23,25-26,33H,6-7,10-14H2,1-5H3/t17-,19-,20+,21-,22-,23+,25-,26+,28+,29-,30+/m0/s1.
What are the key properties of [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate?
[(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate has a molecular weight of 512.64 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-16-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-2-yl]methyl acetate is sourced from PubChem (CID 56649400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).