(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate

C144H258N20O32 — CID 160923800

About (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate

(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate (PubChem CID 160923800) has the molecular formula C144H258N20O32 and a molecular weight of 2781.76 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate
• PubChem CID: 160923800
• Molecular Formula: C144H258N20O32
• Molecular Weight: 2781.76 g/mol
• Exact Mass: 2779.92
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCOC(=O)OC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C73H130N10O17.C71H128N10O15/c1-24-54-70(93)77(17)51(15)68(91)82(22)62(52(16)99-34-29-27-31-83-32-36-98-37-33-83)59(85)42-53(46(8)9)69(92)78(18)55(38-43(2)3)58(84)41-49(13)64(87)74-50(14)67(90)79(19)56(39-44(4)5)71(94)80(20)57(40-45(6)7)72(95)81(21)61(47(10)11)66(89)76-60(65(88)75-54)63(86)48(12)30-26-25-28-35-100-73(96)97-23;1-23-53-69(92)75(17)50(15)67(90)80(22)61(51(16)96-34-28-26-30-81-31-35-95-36-32-81)58(84)41-52(45(8)9)68(91)76(18)54(37-42(2)3)57(83)40-48(13)63(86)72-49(14)66(89)77(19)55(38-43(4)5)70(93)78(20)56(39-44(6)7)71(94)79(21)60(46(10)11)65(88)74-59(64(87)73-53)62(85)47(12)29-25-24-27-33-82/h43-57,60-63,86H,24-42H2,1-23H3,(H,74,87)(H,75,88)(H,76,89);42-56,59-62,82,85H,23-41H2,1-22H3,(H,72,86)(H,73,87)(H,74,88)/t48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,60+,61+,62+,63-;47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,59+,60+,61+,62-/m11/s1
• InChIKey: SSJOKQBMRVCBDX-LHOKDXQISA-N
• XLogP: 9.90
• TPSA: 626.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 47
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2781.76
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate?

The IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate (CID 160923800) is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate.

What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate?

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCOC(=O)OC)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate?

The InChIKey is SSJOKQBMRVCBDX-LHOKDXQISA-N. The full InChI is InChI=1S/C73H130N10O17.C71H128N10O15/c1-24-54-70(93)77(17)51(15)68(91)82(22)62(52(16)99-34-29-27-31-83-32-36-98-37-33-83)59(85)42-53(46(8)9)69(92)78(18)55(38-43(2)3)58(84)41-49(13)64(87)74-50(14)67(90)79(19)56(39-44(4)5)71(94)80(20)57(40-45(6)7)72(95)81(21)61(47(10)11)66(89)76-60(65(88)75-54)63(86)48(12)30-26-25-28-35-100-73(96)97-23;1-23-53-69(92)75(17)50(15)67(90)80(22)61(51(16)96-34-28-26-30-81-31-35-95-36-32-81)58(84)41-52(45(8)9)68(91)76(18)54(37-42(2)3)57(83)40-48(13)63(86)72-49(14)66(89)77(19)55(38-43(4)5)70(93)78(20)56(39-44(6)7)71(94)79(21)60(46(10)11)65(88)74-59(64(87)73-53)62(85)47(12)29-25-24-27-33-82/h43-57,60-63,86H,24-42H2,1-23H3,(H,74,87)(H,75,88)(H,76,89);42-56,59-62,82,85H,23-41H2,1-22H3,(H,72,86)(H,73,87)(H,74,88)/t48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,60+,61+,62+,63-;47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,59+,60+,61+,62-/m11/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate?

(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate has a molecular weight of 2781.76 g/mol, XLogP of 9.90, 47 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-9-[(1R,2R)-1,7-dihydroxy-2-methylheptyl]-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;[(6R,7R)-7-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-7-hydroxy-6-methylheptyl] methyl carbonate is sourced from PubChem (CID 160923800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).