(3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one

C45H72O12 — CID 16742388

IUPAC(3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one
SMILESCCC[C@@H]1O[C@@](C)([C@@H](O)C/C=C/[C@@H]2OC(=O)/C=C/C=C/[C@@H](OC)[C@H](O)/C=C/C(C)=C/C(C)CCC[C@@H](OC)[C@H](O)/C=C/C(C)=C/[C@@H](C)[C@H](O)[C@H]2OC)[C@H](O)[C@@H]1OC
InChIInChI=1S/C45H72O12/c1-11-16-38-43(55-10)44(51)45(6,57-38)39(48)21-15-20-37-42(54-9)41(50)32(5)28-31(4)24-26-34(47)36(53-8)19-14-17-29(2)27-30(3)23-25-33(46)35(52-7)18-12-13-22-40(49)56-37/h12-13,15,18,20,22-29,32-39,41-44,46-48,50-51H,11,14,16-17,19,21H2,1-10H3/b18-12+,20-15+,22-13+,25-23+,26-24+,30-27+,31-28+/t29?,32-,33-,34-,35-,36-,37+,38+,39+,41+,42+,43-,44-,45+/m1/s1
InChIKeyIMNITMSWOBUMEO-XVMZYAJFSA-N
MW805.06 g/mol
LogP5.24
Rot. Bonds10

About (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one

(3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one (PubChem CID 16742388) has the molecular formula C45H72O12 and a molecular weight of 805.06 g/mol. Its IUPAC name is (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one
PubChem CID16742388
Molecular FormulaC45H72O12
Molecular Weight805.06 g/mol
Exact Mass804.50
IUPAC Name(3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one
SMILESCCC[C@@H]1O[C@@](C)([C@@H](O)C/C=C/[C@@H]2OC(=O)/C=C/C=C/[C@@H](OC)[C@H](O)/C=C/C(C)=C/C(C)CCC[C@@H](OC)[C@H](O)/C=C/C(C)=C/[C@@H](C)[C@H](O)[C@H]2OC)[C@H](O)[C@@H]1OC
InChIInChI=1S/C45H72O12/c1-11-16-38-43(55-10)44(51)45(6,57-38)39(48)21-15-20-37-42(54-9)41(50)32(5)28-31(4)24-26-34(47)36(53-8)19-14-17-29(2)27-30(3)23-25-33(46)35(52-7)18-12-13-22-40(49)56-37/h12-13,15,18,20,22-29,32-39,41-44,46-48,50-51H,11,14,16-17,19,21H2,1-10H3/b18-12+,20-15+,22-13+,25-23+,26-24+,30-27+,31-28+/t29?,32-,33-,34-,35-,36-,37+,38+,39+,41+,42+,43-,44-,45+/m1/s1
InChIKeyIMNITMSWOBUMEO-XVMZYAJFSA-N
XLogP5.24
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.06
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one?
The IUPAC name of (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one (CID 16742388) is (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one.
What is the SMILES notation for (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one?
The canonical SMILES for (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one is CCC[C@@H]1O[C@@](C)([C@@H](O)C/C=C/[C@@H]2OC(=O)/C=C/C=C/[C@@H](OC)[C@H](O)/C=C/C(C)=C/C(C)CCC[C@@H](OC)[C@H](O)/C=C/C(C)=C/[C@@H](C)[C@H](O)[C@H]2OC)[C@H](O)[C@@H]1OC.
What is the InChIKey of (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one?
The InChIKey is IMNITMSWOBUMEO-XVMZYAJFSA-N. The full InChI is InChI=1S/C45H72O12/c1-11-16-38-43(55-10)44(51)45(6,57-38)39(48)21-15-20-37-42(54-9)41(50)32(5)28-31(4)24-26-34(47)36(53-8)19-14-17-29(2)27-30(3)23-25-33(46)35(52-7)18-12-13-22-40(49)56-37/h12-13,15,18,20,22-29,32-39,41-44,46-48,50-51H,11,14,16-17,19,21H2,1-10H3/b18-12+,20-15+,22-13+,25-23+,26-24+,30-27+,31-28+/t29?,32-,33-,34-,35-,36-,37+,38+,39+,41+,42+,43-,44-,45+/m1/s1.
What are the key properties of (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one?
(3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one has a molecular weight of 805.06 g/mol, XLogP of 5.24, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R,8R,9E,11E,17R,18R,19E,21E,23R,24S,25R,26S)-8,18,24-trihydroxy-26-[(E,4S)-4-hydroxy-4-[(2S,3R,4S,5S)-3-hydroxy-4-methoxy-2-methyl-5-propyloxolan-2-yl]but-1-enyl]-7,17,25-trimethoxy-11,13,21,23-tetramethyl-1-oxacyclohexacosa-3,5,9,11,19,21-hexaen-2-one is sourced from PubChem (CID 16742388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).