19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C41H65NO10 — CID 139597949

IUPAC19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCCC1CCCC(OC2CCC(NC)C(C)O2)C(C)C(=O)C2=CC3C(C=C(C)C4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1
InChIInChI=1S/C41H65NO10/c1-10-25-12-11-13-34(52-36-15-14-33(42-6)23(4)48-36)22(3)37(44)32-19-30-28(31(32)20-35(43)50-25)16-21(2)27-17-26(18-29(27)30)51-41-40(47-9)39(46-8)38(45-7)24(5)49-41/h16,19,22-31,33-34,36,38-42H,10-15,17-18,20H2,1-9H3
InChIKeyXZDDTAKXLUVBPD-UHFFFAOYSA-N
MW731.97 g/mol
LogP5.54
Rot. Bonds9

About 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 139597949) has the molecular formula C41H65NO10 and a molecular weight of 731.97 g/mol. Its IUPAC name is 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID139597949
Molecular FormulaC41H65NO10
Molecular Weight731.97 g/mol
Exact Mass731.46
IUPAC Name19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCCC1CCCC(OC2CCC(NC)C(C)O2)C(C)C(=O)C2=CC3C(C=C(C)C4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1
InChIInChI=1S/C41H65NO10/c1-10-25-12-11-13-34(52-36-15-14-33(42-6)23(4)48-36)22(3)37(44)32-19-30-28(31(32)20-35(43)50-25)16-21(2)27-17-26(18-29(27)30)51-41-40(47-9)39(46-8)38(45-7)24(5)49-41/h16,19,22-31,33-34,36,38-42H,10-15,17-18,20H2,1-9H3
InChIKeyXZDDTAKXLUVBPD-UHFFFAOYSA-N
XLogP5.54
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.97
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 139597949) is 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CCC1CCCC(OC2CCC(NC)C(C)O2)C(C)C(=O)C2=CC3C(C=C(C)C4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1.
What is the InChIKey of 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is XZDDTAKXLUVBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65NO10/c1-10-25-12-11-13-34(52-36-15-14-33(42-6)23(4)48-36)22(3)37(44)32-19-30-28(31(32)20-35(43)50-25)16-21(2)27-17-26(18-29(27)30)51-41-40(47-9)39(46-8)38(45-7)24(5)49-41/h16,19,22-31,33-34,36,38-42H,10-15,17-18,20H2,1-9H3.
What are the key properties of 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 731.97 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethyl-4,14-dimethyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 139597949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).