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

C34H54O7 — CID 159084120

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

(3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 159084120) has the molecular formula C34H54O7 and a molecular weight of 574.80 g/mol. Its IUPAC name is (3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 159084120
• Molecular Formula: C34H54O7
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.39
• IUPAC Name: (3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-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(O)[C@@H](C)C1OC(=O)/C(C)=C/C(C)=C\[C@H](C)C(O)[C@@H](C)C/C(C)=C/C=C/[C@H]1OC
• InChI: InChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18-,25-19+/t22-,23-,24-,26+,27+,28-,30+,31?,32?,33?/m0/s1
• InChIKey: HBTGJJXCZRLXJW-AIXIRRIYSA-N
• XLogP: 5.51
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 159084120) is (3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

What is the SMILES notation for (3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The canonical SMILES for (3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-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(O)[C@@H](C)C1OC(=O)/C(C)=C/C(C)=C\[C@H](C)C(O)[C@@H](C)C/C(C)=C/C=C/[C@H]1OC.

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

The InChIKey is HBTGJJXCZRLXJW-AIXIRRIYSA-N. The full InChI is InChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18-,25-19+/t22-,23-,24-,26+,27+,28-,30+,31?,32?,33?/m0/s1.

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

(3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 574.80 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7S,9S,11E,13E,15R)-16-[(E,2R,4S,8S,9S)-3,9-dihydroxy-4,8-dimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 159084120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).