(4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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 11840976

IUPAC(4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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
SMILESCO[C@@H]1[C@H](O)[C@@H](OC)[C@H](O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O[C@@H]1C
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+/t32-,33-,34+,35-,37+,38+,39-,40+,43-,44+,45+,46-,47-/m1/s1
InChIKeyFXSFWUNCIOIMAC-VXILMCRLSA-N
MW839.03 g/mol
LogP4.82
Rot. Bonds13

About (4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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 11840976) has the molecular formula C47H66O13 and a molecular weight of 839.03 g/mol. Its IUPAC name is (4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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 CID11840976
Molecular FormulaC47H66O13
Molecular Weight839.03 g/mol
Exact Mass838.45
IUPAC Name(4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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
SMILESCO[C@@H]1[C@H](O)[C@@H](OC)[C@H](O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O[C@@H]1C
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+/t32-,33-,34+,35-,37+,38+,39-,40+,43-,44+,45+,46-,47-/m1/s1
InChIKeyFXSFWUNCIOIMAC-VXILMCRLSA-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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 11840976) is (4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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 CO[C@@H]1[C@H](O)[C@@H](OC)[C@H](O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)/C(C)=C/C=C/C(C)=C/[C@@H](O)/C(C)=C/CC(=O)O2)O[C@@H]1C.
What is the InChIKey of (4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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-VXILMCRLSA-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+/t32-,33-,34+,35-,37+,38+,39-,40+,43-,44+,45+,46-,47-/m1/s1.
What are the key properties of (4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-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 11840976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).