Gratisin

Catalog Number	ACM37294307
CAS	37294-30-7
Structure
IUPAC Name	(3R,6S,9S,12S,15R,18S,24R,27S,30S,33S,36R,39S)-9,30-bis(3-aminopropyl)-3,24-dibenzyl-15,36-bis[(4-hydroxyphenyl)methyl]-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37-dodecazatricyclo[37.3.0.018,22]dotetracontane-2,5,8,11,14,17,23,26,29,32,35,38-dodecone
Synonyms	Gratisin;37294-30-7;CHEMBL556327;(3R,6S,9S,12S,15R,18S,24R,27S,30S,33S,36R,39S)-9,30-bis(3-aminopropyl)-3,24-dibenzyl-15,36-bis[(4-hydroxyphenyl)methyl]-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37-dodecazatricyclo[37.3.0.018,22]dotetracontane-2,5,8,11,14,17,23,26,29,32,35,38-dodecone
Molecular Weight	1467.8g/mol
Molecular Formula	C78H110N14O14
Canonical SMILES	CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)CC(C)C)CCCN)C(C)C)CC6=CC=C(C=C6)O)CC7=CC=CC=C7
InChI	InChI=1S/C78H110N14O14/c1-45(2)39-57-69(97)87-61(43-49-19-11-9-12-20-49)77(105)91-37-17-25-63(91)73(101)85-60(42-52-29-33-54(94)34-30-52)72(100)90-66(48(7)8)76(104)82-56(24-16-36-80)68(96)84-58(40-46(3)4)70(98)88-62(44-50-21-13-10-14-22-50)78(106)92-38-18-26-64(92)74(102)86-59(41-51-27-31-53(93)32-28-51)71(99)89-65(47(5)6)75(103)81-55(23-15-35-79)67(95)83-57/h9-14,19-22,27-34,45-48,55-66,93-94H,15-18,23-26,35-44,79-80H2,1-8H3,(H,81,103)(H,82,104)(H,83,95)(H,84,96)(H,85,101)(H,86,102)(H,87,97)(H,88,98)(H,89,99)(H,90,100)/t55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-/m0/s1
InChI Key	KIUGLYLJMHCDMF-AHAYUKIASA-N
Complexity	2720
Covalently-Bonded Unit Count	1
Exact Mass	1466.83259424g/mol
Heavy Atom Count	106
Hydrogen Bond Acceptor Count	16
Monoisotopic Mass	1466.83259424g/mol
Rotatable Bond Count	20
Topological Polar Surface Area	424Å²
X Log P3	6.6

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