[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C39H57N3O6 — CID 155783662

IUPAC[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESC/C(=C\C=C\[C@H](C)c1ccccn1)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](OC(=O)N2CC3CCC(C2)N3C2CCCCCC2)/C=C\[C@@H]1C
InChIInChI=1S/C39H57N3O6/c1-27(34-16-9-10-23-40-34)12-11-13-28(2)37-29(3)17-20-35(39(4,46)22-21-33(43)24-36(44)48-37)47-38(45)41-25-31-18-19-32(26-41)42(31)30-14-7-5-6-8-15-30/h9-13,16-17,20,23,27,29-33,35,37,43,46H,5-8,14-15,18-19,21-22,24-26H2,1-4H3/b12-11+,20-17-,28-13+/t27-,29-,31?,32?,33-,35-,37+,39-/m0/s1
InChIKeyOPOYPWUCJFIPQM-MFEGSPFKSA-N
MW663.90 g/mol
LogP6.46
Rot. Bonds6

About [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 155783662) has the molecular formula C39H57N3O6 and a molecular weight of 663.90 g/mol. Its IUPAC name is [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID155783662
Molecular FormulaC39H57N3O6
Molecular Weight663.90 g/mol
Exact Mass663.42
IUPAC Name[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESC/C(=C\C=C\[C@H](C)c1ccccn1)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](OC(=O)N2CC3CCC(C2)N3C2CCCCCC2)/C=C\[C@@H]1C
InChIInChI=1S/C39H57N3O6/c1-27(34-16-9-10-23-40-34)12-11-13-28(2)37-29(3)17-20-35(39(4,46)22-21-33(43)24-36(44)48-37)47-38(45)41-25-31-18-19-32(26-41)42(31)30-14-7-5-6-8-15-30/h9-13,16-17,20,23,27,29-33,35,37,43,46H,5-8,14-15,18-19,21-22,24-26H2,1-4H3/b12-11+,20-17-,28-13+/t27-,29-,31?,32?,33-,35-,37+,39-/m0/s1
InChIKeyOPOYPWUCJFIPQM-MFEGSPFKSA-N
XLogP6.46
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 155783662) is [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is C/C(=C\C=C\[C@H](C)c1ccccn1)[C@H]1OC(=O)C[C@@H](O)CC[C@](C)(O)[C@@H](OC(=O)N2CC3CCC(C2)N3C2CCCCCC2)/C=C\[C@@H]1C.
What is the InChIKey of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OPOYPWUCJFIPQM-MFEGSPFKSA-N. The full InChI is InChI=1S/C39H57N3O6/c1-27(34-16-9-10-23-40-34)12-11-13-28(2)37-29(3)17-20-35(39(4,46)22-21-33(43)24-36(44)48-37)47-38(45)41-25-31-18-19-32(26-41)42(31)30-14-7-5-6-8-15-30/h9-13,16-17,20,23,27,29-33,35,37,43,46H,5-8,14-15,18-19,21-22,24-26H2,1-4H3/b12-11+,20-17-,28-13+/t27-,29-,31?,32?,33-,35-,37+,39-/m0/s1.
What are the key properties of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 663.90 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6S)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 8-cycloheptyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 155783662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).