[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate

C31H42O9 — CID 134145874

IUPAC[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
SMILESCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)([C@@H]1C[C@H]2O)[C@@H](OC(C)=O)[C@@H]1O[C@@]13[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1
InChIInChI=1S/C31H42O9/c1-15-13-21(39-26(35)16(15)2)17(3)31-25(40-31)24(38-18(4)32)30(36)20-14-23(34)29(37-7)11-8-9-22(33)28(29,6)19(20)10-12-27(30,31)5/h8-9,17,19-21,23-25,34,36H,10-14H2,1-7H3/t17-,19+,20-,21-,23-,24+,25+,27+,28+,29+,30-,31+/m1/s1
InChIKeyBUKHJXCFPRJGQO-KRPMYXOMSA-N
MW558.67 g/mol
LogP2.81
Rot. Bonds4

About [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate

[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate (PubChem CID 134145874) has the molecular formula C31H42O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
PubChem CID134145874
Molecular FormulaC31H42O9
Molecular Weight558.67 g/mol
Exact Mass558.28
IUPAC Name[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
SMILESCO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)([C@@H]1C[C@H]2O)[C@@H](OC(C)=O)[C@@H]1O[C@@]13[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1
InChIInChI=1S/C31H42O9/c1-15-13-21(39-26(35)16(15)2)17(3)31-25(40-31)24(38-18(4)32)30(36)20-14-23(34)29(37-7)11-8-9-22(33)28(29,6)19(20)10-12-27(30,31)5/h8-9,17,19-21,23-25,34,36H,10-14H2,1-7H3/t17-,19+,20-,21-,23-,24+,25+,27+,28+,29+,30-,31+/m1/s1
InChIKeyBUKHJXCFPRJGQO-KRPMYXOMSA-N
XLogP2.81
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate?
The IUPAC name of [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate (CID 134145874) is [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate?
The canonical SMILES for [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate is CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C)[C@@](O)([C@@H]1C[C@H]2O)[C@@H](OC(C)=O)[C@@H]1O[C@@]13[C@H](C)[C@H]1CC(C)=C(C)C(=O)O1.
What is the InChIKey of [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate?
The InChIKey is BUKHJXCFPRJGQO-KRPMYXOMSA-N. The full InChI is InChI=1S/C31H42O9/c1-15-13-21(39-26(35)16(15)2)17(3)31-25(40-31)24(38-18(4)32)30(36)20-14-23(34)29(37-7)11-8-9-22(33)28(29,6)19(20)10-12-27(30,31)5/h8-9,17,19-21,23-25,34,36H,10-14H2,1-7H3/t17-,19+,20-,21-,23-,24+,25+,27+,28+,29+,30-,31+/m1/s1.
What are the key properties of [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate?
[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate has a molecular weight of 558.67 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-6-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dihydroxy-16-methoxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate is sourced from PubChem (CID 134145874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).