(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentac...

General Information

Structure

Molecular Formula

C₄₆H₇₁N₇O₁₂

Molecular Mass

914.09564

Exact Mass

913.51607075

Charge

InChI

InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36?,38-/m1/s1

InChIKey

QFLFLIKKNNTVJN-UVBUBSSPSA-N

Canonic Smiles

CO[C@@H]([C@H](C[C@@H](CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC/C(=N\C(=O)[C@H]1C)/C(=O)O)C)C)C)C(=O)O)C)C)Cc1ccccc1

Isomeric Smiles

CO[C@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC/C(=N\C(=O)[C@H]1C)/C(=O)O)C(=O)O

Calculated Properties

JChem

Acid pKa

2.904881

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5074506

LogD (pH = 7.4)

-4.054351

Log P

2.6830435

Molar Refractivity

237.4916

Polarizability

93.1403

Polar Surface Area

279.07

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.25

LOG S

-5.16

Solubility (Water)

6.39e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid

Synonyms

(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

46505619160967662

PubChem CID

46937013

Registration numbers

Properties

No Data Available

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