3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C153H229N15O37 — CID 161373456

IUPAC3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCC(=O)CCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(O)CO)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.NCC(O)CO
InChIInChI=1S/C51H73N5O12.C51H77N5O12.C48H70N4O11.C3H9NO2/c1-33-28-45(63)48(37-21-23-44(62)39(31-37)38-29-36(20-22-43(38)61)30-40(54-49(33)66)50(67)52-26-27-57)56(5)47(65)25-24-42(60)35(3)53-51(68)41(32-58)55(4)46(64)19-17-15-13-11-9-7-6-8-10-12-14-16-18-34(2)59;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-46(64)55(4)41(32-58)51(68)53-34(3)42(60)24-25-47(65)56(5)48-36-21-23-44(62)39(29-36)38-27-35(20-22-43(38)61)28-40(50(67)52-30-37(59)31-57)54-49(66)33(2)26-45(48)63;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-43(58)51(4)38(30-53)47(61)49-32(3)39(54)24-25-44(59)52(5)45-34-21-23-41(56)36(29-34)35-27-33(20-22-40(35)55)28-37(48(62)63)50-46(60)31(2)26-42(45)57;4-1-3(6)2-5/h20-23,27,29,31,33,35,40-41,48,58,61-62H,6-19,24-26,28,30,32H2,1-5H3,(H,52,67)(H,53,68)(H,54,66);20-23,27,29,33-34,37,40-41,48,57-59,61-62H,6-19,24-26,28,30-32H2,1-5H3,(H,52,67)(H,53,68)(H,54,66);20-23,27,29,31-32,37-38,45,53,55-56H,6-19,24-26,28,30H2,1-5H3,(H,49,61)(H,50,60)(H,62,63);3,5-6H,1-2,4H2/t33-,35-,40+,41-,48+;33-,34-,37?,40+,41-,48+;31-,32-,37+,38-,45+;/m111./s1
InChIKeyVQTPKUICVHZQKS-NWEJCSDPSA-N
MW2870.58 g/mol
LogP13.90
Rot. Bonds80

About 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 161373456) has the molecular formula C153H229N15O37 and a molecular weight of 2870.58 g/mol. Its IUPAC name is 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
PubChem CID161373456
Molecular FormulaC153H229N15O37
Molecular Weight2870.58 g/mol
Exact Mass2868.65
IUPAC Name3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCC(=O)CCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(O)CO)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.NCC(O)CO
InChIInChI=1S/C51H73N5O12.C51H77N5O12.C48H70N4O11.C3H9NO2/c1-33-28-45(63)48(37-21-23-44(62)39(31-37)38-29-36(20-22-43(38)61)30-40(54-49(33)66)50(67)52-26-27-57)56(5)47(65)25-24-42(60)35(3)53-51(68)41(32-58)55(4)46(64)19-17-15-13-11-9-7-6-8-10-12-14-16-18-34(2)59;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-46(64)55(4)41(32-58)51(68)53-34(3)42(60)24-25-47(65)56(5)48-36-21-23-44(62)39(29-36)38-27-35(20-22-43(38)61)28-40(50(67)52-30-37(59)31-57)54-49(66)33(2)26-45(48)63;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-43(58)51(4)38(30-53)47(61)49-32(3)39(54)24-25-44(59)52(5)45-34-21-23-41(56)36(29-34)35-27-33(20-22-40(35)55)28-37(48(62)63)50-46(60)31(2)26-42(45)57;4-1-3(6)2-5/h20-23,27,29,31,33,35,40-41,48,58,61-62H,6-19,24-26,28,30,32H2,1-5H3,(H,52,67)(H,53,68)(H,54,66);20-23,27,29,33-34,37,40-41,48,57-59,61-62H,6-19,24-26,28,30-32H2,1-5H3,(H,52,67)(H,53,68)(H,54,66);20-23,27,29,31-32,37-38,45,53,55-56H,6-19,24-26,28,30H2,1-5H3,(H,49,61)(H,50,60)(H,62,63);3,5-6H,1-2,4H2/t33-,35-,40+,41-,48+;33-,34-,37?,40+,41-,48+;31-,32-,37+,38-,45+;/m111./s1
InChIKeyVQTPKUICVHZQKS-NWEJCSDPSA-N
XLogP13.90
TPSA817.53 Ų
H-Bond Donors23
H-Bond Acceptors37
Rotatable Bonds80
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002870.58
LogP ≤ 513.90
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-aminopropan-2-ol;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-N-[(2R)-2-hydroxypropyl]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 158207352
(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 158062487
(8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 162143021
(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 148539995
(8R,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 159654298
N-[(2R)-1-[[(2R)-6-[[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-propanoyl-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
CID 161109147
N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide
CID 157431844
(8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 161341337
(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 147143806
N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
CID 159774676
N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
CID 158947464
3-amino-N,N-dimethyl-2-oxopropanamide;tert-butyl 5-(dimethylamino)-4,5-dioxopentanoate;tert-butyl 5-isocyano-4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;(11R,14S)-N-[3-(dimethylamino)-2,3-dioxopropyl]-14-[[(5R)-5-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethyl acetate;N-methylmethanamine;4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;prop-2-enenitrile;hydrochloride
CID 158207132

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The IUPAC name of 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 161373456) is 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.
What is the SMILES notation for 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The canonical SMILES for 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CC(=O)CCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(O)CO)Cc2ccc(O)c(c2)-c2cc1ccc2O.CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.NCC(O)CO.
What is the InChIKey of 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The InChIKey is VQTPKUICVHZQKS-NWEJCSDPSA-N. The full InChI is InChI=1S/C51H73N5O12.C51H77N5O12.C48H70N4O11.C3H9NO2/c1-33-28-45(63)48(37-21-23-44(62)39(31-37)38-29-36(20-22-43(38)61)30-40(54-49(33)66)50(67)52-26-27-57)56(5)47(65)25-24-42(60)35(3)53-51(68)41(32-58)55(4)46(64)19-17-15-13-11-9-7-6-8-10-12-14-16-18-34(2)59;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-46(64)55(4)41(32-58)51(68)53-34(3)42(60)24-25-47(65)56(5)48-36-21-23-44(62)39(29-36)38-27-35(20-22-43(38)61)28-40(50(67)52-30-37(59)31-57)54-49(66)33(2)26-45(48)63;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-43(58)51(4)38(30-53)47(61)49-32(3)39(54)24-25-44(59)52(5)45-34-21-23-41(56)36(29-34)35-27-33(20-22-40(35)55)28-37(48(62)63)50-46(60)31(2)26-42(45)57;4-1-3(6)2-5/h20-23,27,29,31,33,35,40-41,48,58,61-62H,6-19,24-26,28,30,32H2,1-5H3,(H,52,67)(H,53,68)(H,54,66);20-23,27,29,33-34,37,40-41,48,57-59,61-62H,6-19,24-26,28,30-32H2,1-5H3,(H,52,67)(H,53,68)(H,54,66);20-23,27,29,31-32,37-38,45,53,55-56H,6-19,24-26,28,30H2,1-5H3,(H,49,61)(H,50,60)(H,62,63);3,5-6H,1-2,4H2/t33-,35-,40+,41-,48+;33-,34-,37?,40+,41-,48+;31-,32-,37+,38-,45+;/m111./s1.
What are the key properties of 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 2870.58 g/mol, XLogP of 13.90, 80 rotatable bonds, 23 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 161373456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).