(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C35H54O7 — CID 164617822

IUPAC(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-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(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/C(C)=C/C(C)C)OC1=O
InChIInChI=1S/C35H54O7/c1-21(2)17-23(4)15-16-29(36)27(8)33(38)28(9)34-30(40-10)14-12-13-22(3)18-25(6)32(37)26(7)19-24(5)20-31(41-11)35(39)42-34/h12-17,19-21,25-28,30,32-34,37-38H,18H2,1-11H3/b14-12+,16-15+,22-13+,23-17+,24-19+,31-20+/t25-,26+,27+,28-,30-,32+,33-,34+/m0/s1
InChIKeyNEFPVVPUTSNRKU-KROSBQADSA-N
MW586.81 g/mol
LogP6.29
Rot. Bonds9

About (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 164617822) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID164617822
Molecular FormulaC35H54O7
Molecular Weight586.81 g/mol
Exact Mass586.39
IUPAC Name(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-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(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/C(C)=C/C(C)C)OC1=O
InChIInChI=1S/C35H54O7/c1-21(2)17-23(4)15-16-29(36)27(8)33(38)28(9)34-30(40-10)14-12-13-22(3)18-25(6)32(37)26(7)19-24(5)20-31(41-11)35(39)42-34/h12-17,19-21,25-28,30,32-34,37-38H,18H2,1-11H3/b14-12+,16-15+,22-13+,23-17+,24-19+,31-20+/t25-,26+,27+,28-,30-,32+,33-,34+/m0/s1
InChIKeyNEFPVVPUTSNRKU-KROSBQADSA-N
XLogP6.29
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-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,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 164617822) is (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-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(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/C(C)=C/C(C)C)OC1=O.
What is the InChIKey of (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is NEFPVVPUTSNRKU-KROSBQADSA-N. The full InChI is InChI=1S/C35H54O7/c1-21(2)17-23(4)15-16-29(36)27(8)33(38)28(9)34-30(40-10)14-12-13-22(3)18-25(6)32(37)26(7)19-24(5)20-31(41-11)35(39)42-34/h12-17,19-21,25-28,30,32-34,37-38H,18H2,1-11H3/b14-12+,16-15+,22-13+,23-17+,24-19+,31-20+/t25-,26+,27+,28-,30-,32+,33-,34+/m0/s1.
What are the key properties of (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 586.81 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 164617822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).