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

C34H54O8 — CID 163055421

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

(3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 163055421) has the molecular formula C34H54O8 and a molecular weight of 590.80 g/mol. Its IUPAC name is (3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-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,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 163055421
• Molecular Formula: C34H54O8
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.38
• IUPAC Name: (3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: CC[C@H](O)[C@H](C)/C=C/C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(=O)/C(OC)=C\C(C)=C/[C@H](C)[C@H](O)[C@H](C)C/C(C)=C\C=C\[C@@H]1OC
• InChI: InChI=1S/C34H54O8/c1-11-27(35)22(4)15-16-28(36)25(7)32(38)26(8)33-29(40-9)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-30(41-10)34(39)42-33/h12-16,18-19,22-27,29,31-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13-,21-18-,30-19+/t22-,23-,24+,25+,26-,27+,29+,31-,32-,33+/m1/s1
• InChIKey: BGXPLISAUSXTHZ-YLKDUKPGSA-N
• XLogP: 5.09
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.80
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-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,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 163055421) is (3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-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,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-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,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CC[C@H](O)[C@H](C)/C=C/C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(=O)/C(OC)=C\C(C)=C/[C@H](C)[C@H](O)[C@H](C)C/C(C)=C\C=C\[C@@H]1OC.

What is the InChIKey of (3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-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 BGXPLISAUSXTHZ-YLKDUKPGSA-N. The full InChI is InChI=1S/C34H54O8/c1-11-27(35)22(4)15-16-28(36)25(7)32(38)26(8)33-29(40-9)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-30(41-10)34(39)42-33/h12-16,18-19,22-27,29,31-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13-,21-18-,30-19+/t22-,23-,24+,25+,26-,27+,29+,31-,32-,33+/m1/s1.

What are the key properties of (3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

(3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-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 590.80 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7S,8R,9R,11Z,13E,15S,16S)-16-[(E,2R,3S,4R,8R,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-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 163055421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).