(1S,7S,13S,16S,22S,28S,31S,34S)-34-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-31-[2-(methylsulfanyl)ethyl]-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: AK255224
Synonym: None
IUPAC Name: (1S,7S,13S,16S,22S,28S,31S,34S)-34-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-31-(2-methylsulfanylethyl)-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]1N=C(O)[C@H](CCSC)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CN=C1O
InChI: InChI=1S/C47H67N9O10S/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(19-25-67-3)40(59)51-39/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-/m0/s1
InChIKey: LBZDMGFFMGMXTH-WJPLZRFLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Leonurus japonicus | Leonurus | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 950.1729999999995
TPSA？: 252.14
MolLogP？: 3.634300000000008
Number of H-Donors: 5
Number of H-Acceptors: 11
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|