(3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C35H56O9 — CID 139584710

IUPAC(3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C/C(C)=C\[C@@H](C)[C@H](O)[C@@H](C)C/C(CO)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)C(O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O
InChIInChI=1S/C35H56O9/c1-20(2)31(38)22(4)14-15-28(37)25(7)33(40)26(8)34-29(42-9)13-11-12-27(19-36)18-24(6)32(39)23(5)16-21(3)17-30(43-10)35(41)44-34/h11-17,20,22-26,29,31-34,36,38-40H,18-19H2,1-10H3/b13-11-,15-14+,21-16-,27-12+,30-17+/t22-,23+,24-,25+,26-,29-,31+,32-,33?,34+/m0/s1
InChIKeyFFGYDUDLLJGAOQ-MOZDIPJSSA-N
MW620.82 g/mol
LogP4.31
Rot. Bonds11

About (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 139584710) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID139584710
Molecular FormulaC35H56O9
Molecular Weight620.82 g/mol
Exact Mass620.39
IUPAC Name(3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C/C(C)=C\[C@@H](C)[C@H](O)[C@@H](C)C/C(CO)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)C(O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O
InChIInChI=1S/C35H56O9/c1-20(2)31(38)22(4)14-15-28(37)25(7)33(40)26(8)34-29(42-9)13-11-12-27(19-36)18-24(6)32(39)23(5)16-21(3)17-30(43-10)35(41)44-34/h11-17,20,22-26,29,31-34,36,38-40H,18-19H2,1-10H3/b13-11-,15-14+,21-16-,27-12+,30-17+/t22-,23+,24-,25+,26-,29-,31+,32-,33?,34+/m0/s1
InChIKeyFFGYDUDLLJGAOQ-MOZDIPJSSA-N
XLogP4.31
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.82
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 139584710) is (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO/C1=C/C(C)=C\[C@@H](C)[C@H](O)[C@@H](C)C/C(CO)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)C(O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O.
What is the InChIKey of (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is FFGYDUDLLJGAOQ-MOZDIPJSSA-N. The full InChI is InChI=1S/C35H56O9/c1-20(2)31(38)22(4)14-15-28(37)25(7)33(40)26(8)34-29(42-9)13-11-12-27(19-36)18-24(6)32(39)23(5)16-21(3)17-30(43-10)35(41)44-34/h11-17,20,22-26,29,31-34,36,38-40H,18-19H2,1-10H3/b13-11-,15-14+,21-16-,27-12+,30-17+/t22-,23+,24-,25+,26-,29-,31+,32-,33?,34+/m0/s1.
What are the key properties of (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 620.82 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7R,8R,9S,11E,13Z,15S,16R)-16-[(E,2S,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-11-(hydroxymethyl)-3,15-dimethoxy-5,7,9-trimethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 139584710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).