CAS 52665-74-4|(2E,4E,6R)-N-[(5S,6S)-5-hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-...

General Information

Structure

Molecular Formula

C₃₁H₃₈N₂O₇

Molecular Mass

550.64262

Exact Mass

550.26790157

Charge

InChI

InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28?,29+,31+/m1/s1

InChIKey

TWWQHCKLTXDWBD-WQAMNJLZSA-N

Canonic Smiles

CCCC[C@H](/C=C(/C=C(/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2C(C1=O)O2)\C)\C)C

Isomeric Smiles

CCCC[C@@H](C)/C=C(\C)/C=C(\C)/C(=O)NC1=C[C@]([C@@H]2C(C1=O)O2)(/C=C/C=C/C=C/C(=O)NC1=C(CCC1=O)O)O

Calculated Properties

JChem

Acid pKa

9.044299

H Acceptors

H Donor

LogD (pH = 5.5)

3.0566256

LogD (pH = 7.4)

3.0470119

Log P

3.0567496

Molar Refractivity

159.4081

Polarizability

58.463467

Polar Surface Area

145.33

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(2E,4E,6R)-N-[(5S,6S)-5-hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide

Synonyms

Manumycin A from Streptomyces parvulus

IUPAC name

(2E,4E,6R)-N-[(5S,6S)-5-hydroxy-5-[(1E,3E,5E)-6-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]hexa-1,3,5-trien-1-yl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers

Properties