2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]ethanoic acid

Systemtic Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]ethanoic acid Openeye Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[(4-hydroxyphenyl)methyl]-9,24,27-triisopropyl-3,10,16,19,22,28-hexamethyl-15,18-bis[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid CAS Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid IUPAC Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid Traditional Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-(4-hydroxybenzyl)-9,24,27-triisopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-3,10,16,19,22,28-hexamethyl-15,18-bis[(1S)-1-methylpropyl]-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid Formula: C56H89N9O14 MolecularWeight: 1112.35776

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2CCCCC2C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)O)C(C)C)C

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)[C@@H](C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)O)C(C)C)C

InChI

InChI=1S/C56H89N9O14/c1-17-33(9)46-48(70)57-29-41(67)61(13)44(31(5)6)49(71)58-38(27-36-22-24-37(66)25-23-36)56(78)79-35(11)51(73)65-26-20-19-21-39(65)52(74)62(14)45(32(7)8)50(72)59-43(30(3)4)54(76)60(12)40(28-42(68)69)53(75)64(16)47(34(10)18-2)55(77)63(46)15/h22-25,30-35,38-40,43-47,66H,17-21,26-29H2,1-16H3,(H,57,70)(H,58,71)(H,59,72)(H,68,69)/t33-,34-,35+,38-,39-,40-,43-,44-,45-,46-,47-/m0/s1