[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate

C28H40N2O5 — CID 146188370

About [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate

[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate (PubChem CID 146188370) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate
• PubChem CID: 146188370
• Molecular Formula: C28H40N2O5
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.29
• IUPAC Name: [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate
• SMILES: C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N(C)C)/C=C/[C@@H]1C
• InChI: InChI=1S/C28H40N2O5/c1-19(24-12-7-8-17-29-24)10-9-11-21(3)27-22(4)14-16-25(34-28(33)30(5)6)20(2)13-15-23(31)18-26(32)35-27/h7-12,14,16-17,19-20,22-23,25,27,31H,13,15,18H2,1-6H3/b10-9+,16-14+,21-11+/t19-,20+,22+,23-,25+,27-/m1/s1
• InChIKey: DBVWFZIWCNJFKA-BVJSNFDESA-N
• XLogP: 5.04
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate?

The IUPAC name of [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate (CID 146188370) is [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate is C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N(C)C)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate?

The InChIKey is DBVWFZIWCNJFKA-BVJSNFDESA-N. The full InChI is InChI=1S/C28H40N2O5/c1-19(24-12-7-8-17-29-24)10-9-11-21(3)27-22(4)14-16-25(34-28(33)30(5)6)20(2)13-15-23(31)18-26(32)35-27/h7-12,14,16-17,19-20,22-23,25,27,31H,13,15,18H2,1-6H3/b10-9+,16-14+,21-11+/t19-,20+,22+,23-,25+,27-/m1/s1.

What are the key properties of [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate?

[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate has a molecular weight of 484.64 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146188370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).