(2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one

C35H53NO8 — CID 171353279

About (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one

(2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one (PubChem CID 171353279) has the molecular formula C35H53NO8 and a molecular weight of 615.81 g/mol. Its IUPAC name is (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one.

Molecular Properties

• Compound Name: (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one
• PubChem CID: 171353279
• Molecular Formula: C35H53NO8
• Molecular Weight: 615.81 g/mol
• Exact Mass: 615.38
• IUPAC Name: (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one
• SMILES: C/C=C(C)\C=C(/C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H]1OC(=O)/C(CCCCCC)=C/c2coc(n2)[C@H](C)[C@@H](O)C[C@H](O)/C=C/C=C\C[C@@H]1O
• InChI: InChI=1S/C35H53NO8/c1-7-9-10-12-15-26-19-27-21-43-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)33(44-35(26)42)32(41)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8-,23-18+,26-19+/t24-,25+,28-,29+,30+,31-,32-,33-/m1/s1
• InChIKey: AWCISIDKHHUYHY-ABOYWTLWSA-N
• XLogP: 5.30
• TPSA: 153.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.81
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one?

The IUPAC name of (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one (CID 171353279) is (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one.

What is the SMILES notation for (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one?

The canonical SMILES for (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one is C/C=C(C)\C=C(/C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H]1OC(=O)/C(CCCCCC)=C/c2coc(n2)[C@H](C)[C@@H](O)C[C@H](O)/C=C/C=C\C[C@@H]1O.

What is the InChIKey of (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one?

The InChIKey is AWCISIDKHHUYHY-ABOYWTLWSA-N. The full InChI is InChI=1S/C35H53NO8/c1-7-9-10-12-15-26-19-27-21-43-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)33(44-35(26)42)32(41)25(6)31(40)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8-,23-18+,26-19+/t24-,25+,28-,29+,30+,31-,32-,33-/m1/s1.

What are the key properties of (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one?

(2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one has a molecular weight of 615.81 g/mol, XLogP of 5.30, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6R,7S,9Z,11E,13S,15S,16R)-6-[(1R,2S,3S,4E,6Z)-1,3-dihydroxy-2,4,6-trimethylocta-4,6-dienyl]-3-hexyl-7,13,15-trihydroxy-16-methyl-5,18-dioxa-20-azabicyclo[15.2.1]icosa-1(19),2,9,11,17(20)-pentaen-4-one is sourced from PubChem (CID 171353279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).