[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

C34H44O10 — CID 90670457

IUPAC[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4C[C@@H](OC(C)=O)[C@]23C)OC1=O
InChIInChI=1S/C34H44O10/c1-16-12-26(43-31(39)22(16)15-40-18(3)35)17(2)23-8-9-24-21-13-30-34(44-30)28(41-19(4)36)11-10-27(38)33(34,7)25(21)14-29(32(23,24)6)42-20(5)37/h10-11,17,21,23-26,28-30H,8-9,12-15H2,1-7H3/t17-,21-,23+,24-,25-,26+,28-,29+,30+,32+,33-,34+/m0/s1
InChIKeySFASNWLRJYZPNH-ONBSCLHISA-N
MW612.72 g/mol
LogP4.04
Rot. Bonds6

About [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (PubChem CID 90670457) has the molecular formula C34H44O10 and a molecular weight of 612.72 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
PubChem CID90670457
Molecular FormulaC34H44O10
Molecular Weight612.72 g/mol
Exact Mass612.29
IUPAC Name[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4C[C@@H](OC(C)=O)[C@]23C)OC1=O
InChIInChI=1S/C34H44O10/c1-16-12-26(43-31(39)22(16)15-40-18(3)35)17(2)23-8-9-24-21-13-30-34(44-30)28(41-19(4)36)11-10-27(38)33(34,7)25(21)14-29(32(23,24)6)42-20(5)37/h10-11,17,21,23-26,28-30H,8-9,12-15H2,1-7H3/t17-,21-,23+,24-,25-,26+,28-,29+,30+,32+,33-,34+/m0/s1
InChIKeySFASNWLRJYZPNH-ONBSCLHISA-N
XLogP4.04
TPSA134.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.72
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The IUPAC name of [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate (CID 90670457) is [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate.
What is the SMILES notation for [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The canonical SMILES for [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4C[C@@H](OC(C)=O)[C@]23C)OC1=O.
What is the InChIKey of [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
The InChIKey is SFASNWLRJYZPNH-ONBSCLHISA-N. The full InChI is InChI=1S/C34H44O10/c1-16-12-26(43-31(39)22(16)15-40-18(3)35)17(2)23-8-9-24-21-13-30-34(44-30)28(41-19(4)36)11-10-27(38)33(34,7)25(21)14-29(32(23,24)6)42-20(5)37/h10-11,17,21,23-26,28-30H,8-9,12-15H2,1-7H3/t17-,21-,23+,24-,25-,26+,28-,29+,30+,32+,33-,34+/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate?
[(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate has a molecular weight of 612.72 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S,17R)-6,17-diacetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate is sourced from PubChem (CID 90670457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).