(3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

C45H74O14 — CID 177496978

IUPAC(3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESC/C=C/[C@H]1O[C@@](OO)([C@@H](C)[C@H](O)[C@H](C)C2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)C(CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C
InChIInChI=1S/C45H74O14/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(58-34,59-52)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15?,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32?,33-,34-,35+,37-,38+,39+,40-,41-,42-,43?,45+/m1/s1
InChIKeyAZLKVMNXCYKQDY-FEJPUAGVSA-N
MW839.07 g/mol
LogP5.38
Rot. Bonds11

About (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

(3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (PubChem CID 177496978) has the molecular formula C45H74O14 and a molecular weight of 839.07 g/mol. Its IUPAC name is (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
PubChem CID177496978
Molecular FormulaC45H74O14
Molecular Weight839.07 g/mol
Exact Mass838.51
IUPAC Name(3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESC/C=C/[C@H]1O[C@@](OO)([C@@H](C)[C@H](O)[C@H](C)C2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)C(CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C
InChIInChI=1S/C45H74O14/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(58-34,59-52)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15?,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32?,33-,34-,35+,37-,38+,39+,40-,41-,42-,43?,45+/m1/s1
InChIKeyAZLKVMNXCYKQDY-FEJPUAGVSA-N
XLogP5.38
TPSA203.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500839.07
LogP ≤ 55.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one with MolForge

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Related Compounds

[(2S,3R,4S,6S)-6-[(2S,4S,5R,6S)-2-[(2R,3S,4R)-4-[(2S,3R,6E,9S,10S,12R,13S,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 133268473
[6-[2-[4-(11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl)-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-prop-1-enyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 3649143
[(2R,3S,4R,6R)-6-[(2S,4R,5S,6R)-2-[(2R,3R,4S)-4-[(2S,3S,4E,6E,9R,10R,11R,12S,13S,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 129490864
(5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 173003061
(3Z,5E,7S,8R,9S,10R,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2R,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]pentan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 162976026
(3Z,5E,7R,8S,10R,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 174246578
(3E,5Z,7R,8R,9S,10S,11R,13Z,15Z,17R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 163078640
[(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[(2S,3S,4R)-4-[(2R,3S,4E,6E,9R,10R,11S,12R,13R,14E,16Z)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 20786791
[(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 102601976
[6-[(2R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10R,12S,13R,14Z,16E)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate
CID 139587998
[(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate
CID 171492646
[(2S,3S,6S)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10R,12S,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyl-4-oxooxan-3-yl] carbamate
CID 174246908

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (CID 177496978) is (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is C/C=C/[C@H]1O[C@@](OO)([C@@H](C)[C@H](O)[C@H](C)C2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)C(CC)[C@@H](O)[C@H](C)C/C(C)=C/C=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C.
What is the InChIKey of (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The InChIKey is AZLKVMNXCYKQDY-FEJPUAGVSA-N. The full InChI is InChI=1S/C45H74O14/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(58-34,59-52)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15?,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32?,33-,34-,35+,37-,38+,39+,40-,41-,42-,43?,45+/m1/s1.
What are the key properties of (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
(3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one has a molecular weight of 839.07 g/mol, XLogP of 5.38, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8R,10S,11R,13E,17S)-18-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroperoxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-9-ethyl-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is sourced from PubChem (CID 177496978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).