(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

C45H74O14 — CID 162976026

About (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

(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 (PubChem CID 162976026) has the molecular formula C45H74O14 and a molecular weight of 839.07 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 162976026
• Molecular Formula: C45H74O14
• Molecular Weight: 839.07 g/mol
• Exact Mass: 838.51
• IUPAC Name: (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
• SMILES: C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@@H](O)[C@@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CC)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1C
• InChI: InChI=1S/C45H74O14/c1-13-16-32-27(7)35(57-44-41(51)40(50)39(49)30(10)56-44)22-45(53,59-32)29(9)38(48)28(8)42-33(54-11)18-15-17-23(3)19-25(5)36(46)31(14-2)37(47)26(6)20-24(4)21-34(55-12)43(52)58-42/h13,15-18,20-21,25-33,35-42,44,46-51,53H,14,19,22H2,1-12H3/b16-13+,18-15+,23-17+,24-20+,34-21-/t25-,26+,27-,28-,29+,30+,31+,32-,33+,35-,36-,37-,38+,39+,40-,41+,42-,44-,45-/m1/s1
• InChIKey: ILXDBTYMIBFXON-QGVRNDRDSA-N
• XLogP: 3.85
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.07
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@@H](O)[C@@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CC)[C@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1C.

What is the InChIKey of (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?

The InChIKey is ILXDBTYMIBFXON-QGVRNDRDSA-N. The full InChI is InChI=1S/C45H74O14/c1-13-16-32-27(7)35(57-44-41(51)40(50)39(49)30(10)56-44)22-45(53,59-32)29(9)38(48)28(8)42-33(54-11)18-15-17-23(3)19-25(5)36(46)31(14-2)37(47)26(6)20-24(4)21-34(55-12)43(52)58-42/h13,15-18,20-21,25-33,35-42,44,46-51,53H,14,19,22H2,1-12H3/b16-13+,18-15+,23-17+,24-20+,34-21-/t25-,26+,27-,28-,29+,30+,31+,32-,33+,35-,36-,37-,38+,39+,40-,41+,42-,44-,45-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 839.07 g/mol, XLogP of 3.85, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 162976026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).