(3S,6S,9S,12S,18S,21S,24S,27S,30S)-3,18-bis[(2S)-butan-2-yl]-24,27-bis[(4-hydroxyphenyl)methyl]-6,21-diisopropyl-9-methyl-1,4,7,10,16,19,22,25,28-nonaazatricyclo[28.3.0.0¹²,¹⁶]tritriacontane-2,5,8,11,17,20,23,26,29-nonone
AlkaPlorer ID: AK136391
Synonym: None
IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30S)-3,18-bis[(2R)-butan-2-yl]-24,27-bis[(4-hydroxyphenyl)methyl]-9-methyl-6,21-di(propan-2-yl)-1,4,7,10,16,19,22,25,28-nonazatricyclo[28.3.0.012,16]tritriacontane-2,5,8,11,17,20,23,26,29-nonone
Structure
SMILES: CC[C@@H](C)[C@@H]1N=C(O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)N=C(O)[C@H](C(C)C)N=C(O)[C@H](C)N=C(O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C53H77N9O11/c1-10-30(7)43-52(72)61-24-12-14-39(61)48(68)54-32(9)45(65)57-41(28(3)4)50(70)59-44(31(8)11-2)53(73)62-25-13-15-40(62)49(69)56-37(26-33-16-20-35(63)21-17-33)46(66)55-38(27-34-18-22-36(64)23-19-34)47(67)58-42(29(5)6)51(71)60-43/h16-23,28-32,37-44,63-64H,10-15,24-27H2,1-9H3,(H,54,68)(H,55,66)(H,56,69)(H,57,65)(H,58,67)(H,59,70)(H,60,71)/t30-,31-,32+,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
InChIKey: AXYWUYLSRAOXQF-RSXLJEBHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1016.2509999999994
TPSA？: 309.21000000000004
MolLogP？: 7.578400000000008
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Rattus norvegicus | Aorta | Activity | None | None | 10.1021/np050262k |