34-(butan-2-yl)-16-[(4-hydroxyphenyl)methyl]-31-(2-methanesulfinylethyl)-3,9,15,18,24,30,33,36,39-nonaazahexacyclo[37.3.0.0³,⁷.0⁹,¹³.0¹⁸,²².0²⁴,²⁸]dotetracontane-2,8,14,17,23,29,32,35,38-nonone
AlkaPlorer ID: AK245880
Synonym: None
IUPAC Name: (1S,7S,13S,16S,22S,28S,31S,34S)-34-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-31-[2-[(R)-methylsulfinyl]ethyl]-3,9,15,18,24,30,33,36,39-nonazahexacyclo[37.3.0.03,7.09,13.018,22.024,28]dotetracontane-2,8,14,17,23,29,32,35,38-nonone
Structure
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChI: InChI=1S/C47H67N9O11S/c1-4-28(2)39-43(62)48-27-38(58)52-20-7-12-35(52)45(64)56-24-9-14-37(56)47(66)54-22-6-11-34(54)42(61)50-32(26-29-15-17-30(57)18-16-29)44(63)55-23-8-13-36(55)46(65)53-21-5-10-33(53)41(60)49-31(40(59)51-39)19-25-68(3)67/h15-18,28,31-37,39,57H,4-14,19-27H2,1-3H3,(H,48,62)(H,49,60)(H,50,61)(H,51,59)/t28-,31-,32-,33-,34-,35-,36-,37-,39-,68+/m0/s1
InChIKey: MODDKHZHELMWNE-YTEICGTQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Leonurus japonicus | Leonurus | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 966.1719999999996
TPSA？: 255.25
MolLogP？: -0.7113999999999898
Number of H-Donors: 5
Number of H-Acceptors: 11
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|