[(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C32H45N3O6 — CID 155783636

IUPAC[(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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)N2C[C@H]3C[C@H]2CN3C)/C=C\[C@H]1C
InChIInChI=1S/C32H45N3O6/c1-21(27-11-6-7-16-33-27)9-8-10-22(2)30-23(3)12-13-28(32(4,39)15-14-26(36)18-29(37)41-30)40-31(38)35-20-24-17-25(35)19-34(24)5/h6-13,16,21,23-26,28,30,36,39H,14-15,17-20H2,1-5H3/b9-8+,13-12-,22-10+/t21-,23-,24-,25+,26+,28+,30+,32-/m1/s1
InChIKeyHOAPYBHJABOHNS-IXXGKPHFSA-N
MW567.73 g/mol
LogP3.98
Rot. Bonds5

About [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

[(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 155783636) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID155783636
Molecular FormulaC32H45N3O6
Molecular Weight567.73 g/mol
Exact Mass567.33
IUPAC Name[(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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)N2C[C@H]3C[C@H]2CN3C)/C=C\[C@H]1C
InChIInChI=1S/C32H45N3O6/c1-21(27-11-6-7-16-33-27)9-8-10-22(2)30-23(3)12-13-28(32(4,39)15-14-26(36)18-29(37)41-30)40-31(38)35-20-24-17-25(35)19-34(24)5/h6-13,16,21,23-26,28,30,36,39H,14-15,17-20H2,1-5H3/b9-8+,13-12-,22-10+/t21-,23-,24-,25+,26+,28+,30+,32-/m1/s1
InChIKeyHOAPYBHJABOHNS-IXXGKPHFSA-N
XLogP3.98
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 53.98
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 [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 155783636) is [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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)N2C[C@H]3C[C@H]2CN3C)/C=C\[C@H]1C.
What is the InChIKey of [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HOAPYBHJABOHNS-IXXGKPHFSA-N. The full InChI is InChI=1S/C32H45N3O6/c1-21(27-11-6-7-16-33-27)9-8-10-22(2)30-23(3)12-13-28(32(4,39)15-14-26(36)18-29(37)41-30)40-31(38)35-20-24-17-25(35)19-34(24)5/h6-13,16,21,23-26,28,30,36,39H,14-15,17-20H2,1-5H3/b9-8+,13-12-,22-10+/t21-,23-,24-,25+,26+,28+,30+,32-/m1/s1.
What are the key properties of [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
[(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4Z,6S,7R,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] (1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 155783636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).