Navigation

name Structure Reference Source Properties Activities Metabolism

3-[(3S,9S,15S,18S,21S,27S,30S,33S,36S,39S)-33-benzyl-18-[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-36-[(4-hydroxyphenyl)methyl]-2,8,14,17,20,26,29,32,35,38-decaoxo-1,7,13,16,19,25,28,31,34,37-decaazapentacyclo[37.3.0.0³,⁷.0⁹,¹³.0²¹,²⁵]d

AlkaPlorer ID: AK208732

Synonym: None

IUPAC Name: 3-[(3S,9S,15S,18S,21S,27S,30S,33S,36S,39S)-33-benzyl-18-[(2S)-butan-2-yl]-27-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-36-[(4-hydroxyphenyl)methyl]-2,8,14,17,20,26,29,32,35,38-decaoxo-1,7,13,16,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.09,13.021,25]dotetracontan-30-yl]propanamide

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)N=C1O

copy

InChI: InChI=1S/C56H77N11O14/c1-4-31(2)45-52(77)61-39(30-68)53(78)66-26-10-16-42(66)55(80)67-27-11-17-43(67)54(79)64-24-8-14-40(64)50(75)60-38(29-34-18-20-35(70)21-19-34)49(74)59-37(28-33-12-6-5-7-13-33)48(73)58-36(22-23-44(57)71)47(72)63-46(32(3)69)56(81)65-25-9-15-41(65)51(76)62-45/h5-7,12-13,18-21,31-32,36-43,45-46,68-70H,4,8-11,14-17,22-30H2,1-3H3,(H2,57,71)(H,58,73)(H,59,74)(H,60,75)(H,61,77)(H,62,76)(H,63,72)/t31-,32+,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1

copy

InChIKey: BXTIXCVOUDWFAU-GKFGRUTNSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Leonurus japonicus Leonurus Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 1128.2949999999996

TPSA？: 381.55000000000007

MolLogP？: 3.840270000000012

Number of H-Donors: 11

Number of H-Acceptors: 14

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information