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

C35H56O8 — CID 163046398

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

(3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 163046398) has the molecular formula C35H56O8 and a molecular weight of 604.83 g/mol. Its IUPAC name is (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 163046398
• Molecular Formula: C35H56O8
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.40
• IUPAC Name: (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: 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@H](O)C(C)C)OC1=O
• InChI: InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-15,18-20,24-27,29,31-34,37-39H,16-17H2,1-11H3/b14-12+,21-13+,22-18-,23-15+,30-19+/t24-,25+,26+,27+,29-,31+,32-,33-,34-/m0/s1
• InChIKey: ZLCDIUCIPCGUAD-XRCXJBMNSA-N
• XLogP: 5.48
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The IUPAC name of (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 163046398) is (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

What is the SMILES notation for (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The canonical SMILES for (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-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@H](O)C(C)C)OC1=O.

What is the InChIKey of (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The InChIKey is ZLCDIUCIPCGUAD-XRCXJBMNSA-N. The full InChI is InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-15,18-20,24-27,29,31-34,37-39H,16-17H2,1-11H3/b14-12+,21-13+,22-18-,23-15+,30-19+/t24-,25+,26+,27+,29-,31+,32-,33-,34-/m0/s1.

What are the key properties of (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

(3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 604.83 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7R,8S,9S,11E,13E,15S,16S)-16-[(E,2R,3R,4S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 163046398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).