(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

C47H66O13 — CID 6440815

IUPAC(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
SMILESCOC1C(C)OC(OC(C)C(O)/C=C/C=C/C=C/C(=O)C(C)C(O)C(C)C2C/C=C/C=C/C=C/C(O)C(=O)/C(C)=C\C=C/C(C)=C/C(O)/C(C)=C/CC(=O)O2)C(OC)C1O
InChIInChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19-,22-15+,23-16+,24-17+,29-28+,30-26+,31-21-
InChIKeyFXSFWUNCIOIMAC-CVOCGQBGSA-N
MW839.03 g/mol
LogP4.82
Rot. Bonds13

About (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione (PubChem CID 6440815) has the molecular formula C47H66O13 and a molecular weight of 839.03 g/mol. Its IUPAC name is (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione.

Molecular Properties

Compound Name(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
PubChem CID6440815
Molecular FormulaC47H66O13
Molecular Weight839.03 g/mol
Exact Mass838.45
IUPAC Name(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
SMILESCOC1C(C)OC(OC(C)C(O)/C=C/C=C/C=C/C(=O)C(C)C(O)C(C)C2C/C=C/C=C/C=C/C(O)C(=O)/C(C)=C\C=C/C(C)=C/C(O)/C(C)=C/CC(=O)O2)C(OC)C1O
InChIInChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19-,22-15+,23-16+,24-17+,29-28+,30-26+,31-21-
InChIKeyFXSFWUNCIOIMAC-CVOCGQBGSA-N
XLogP4.82
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.03
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione?
The IUPAC name of (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione (CID 6440815) is (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione.
What is the SMILES notation for (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione?
The canonical SMILES for (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione is COC1C(C)OC(OC(C)C(O)/C=C/C=C/C=C/C(=O)C(C)C(O)C(C)C2C/C=C/C=C/C=C/C(O)C(=O)/C(C)=C\C=C/C(C)=C/C(O)/C(C)=C/CC(=O)O2)C(OC)C1O.
What is the InChIKey of (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione?
The InChIKey is FXSFWUNCIOIMAC-CVOCGQBGSA-N. The full InChI is InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19-,22-15+,23-16+,24-17+,29-28+,30-26+,31-21-.
What are the key properties of (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione?
(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione has a molecular weight of 839.03 g/mol, XLogP of 4.82, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione is sourced from PubChem (CID 6440815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).