15-(1-hydroxyethyl)-3,6-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-18-[(1H-indol-3-yl)methyl]-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
AlkaPlorer ID: AK551677
Synonym: None
IUPAC Name: (3S,6S,9S,12S,18S,21S,24S)-9-[(1R)-1-hydroxyethyl]-18,21-bis(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Structure
SMILES: CC(C)[C@@H]1N=C(O)CN=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H]([C@@H](C)O)N=C1O
InChI: InChI=1S/C42H55N9O12/c1-21(2)34-40(61)50-35(22(3)54)41(62)45-28(16-24-17-43-27-8-5-4-7-26(24)27)37(58)46-29(15-23-10-12-25(55)13-11-23)42(63)51-14-6-9-32(51)39(60)48-31(20-53)38(59)47-30(19-52)36(57)44-18-33(56)49-34/h4-5,7-8,10-13,17,21-22,28-32,34-35,43,52-55H,6,9,14-16,18-20H2,1-3H3,(H,44,57)(H,45,62)(H,46,58)(H,47,59)(H,48,60)(H,49,56)(H,50,61)/t22-,28+,29+,30+,31+,32+,34+,35+/m1/s1
InChIKey: VSHYTYFXNJETAG-LBAHRTOPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Stellaria yunnanensis | Stellaria | Caryophyllaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 877.9530000000002
TPSA？: 345.1500000000001
MolLogP？: 2.5918000000000068
Number of H-Donors: 12
Number of H-Acceptors: 12
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|