(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C145H251N23O29 — CID 159820477

About (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 159820477) has the molecular formula C145H251N23O29 and a molecular weight of 2780.73 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 159820477
• Molecular Formula: C145H251N23O29
• Molecular Weight: 2780.73 g/mol
• Exact Mass: 2778.89
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCc2cccc(C)c2)N(C)C(=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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCc2cccc(N)c2)N(C)C(=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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C68H117N11O12.C67H116N12O12.C10H18O5/c1-25-49-64(87)73(18)37-54(80)74(19)50(32-38(2)3)61(84)72-55(42(10)11)67(90)75(20)51(33-39(4)5)60(83)69-46(16)59(82)70-47(17)63(86)76(21)52(34-40(6)7)65(88)77(22)53(35-41(8)9)66(89)78(23)56(43(12)13)68(91)79(24)57(62(85)71-49)58(81)45(15)29-27-31-48-30-26-28-44(14)36-48;1-24-48-63(87)73(17)36-53(80)74(18)49(31-37(2)3)60(84)72-54(41(10)11)66(90)75(19)50(32-38(4)5)59(83)69-44(15)58(82)70-45(16)62(86)76(20)51(33-39(6)7)64(88)77(21)52(34-40(8)9)65(89)78(22)55(42(12)13)67(91)79(23)56(61(85)71-48)57(81)43(14)27-25-28-46-29-26-30-47(68)35-46;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h26,28,30,36,38-43,45-47,49-53,55-58,81H,25,27,29,31-35,37H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84);26,29-30,35,37-45,48-52,54-57,81H,24-25,27-28,31-34,36,68H2,1-23H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84);1-6H3/t45-,46+,47-,49+,50+,51+,52+,53+,55+,56+,57+,58-;43-,44+,45-,48+,49+,50+,51+,52+,54+,55+,56+,57-;/m11./s1
• InChIKey: NMDZYJCMSWSVKR-ZGVFPMJWSA-N
• XLogP: 11.42
• TPSA: 645.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2780.73
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 159820477) is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCc2cccc(C)c2)N(C)C(=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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCc2cccc(N)c2)N(C)C(=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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is NMDZYJCMSWSVKR-ZGVFPMJWSA-N. The full InChI is InChI=1S/C68H117N11O12.C67H116N12O12.C10H18O5/c1-25-49-64(87)73(18)37-54(80)74(19)50(32-38(2)3)61(84)72-55(42(10)11)67(90)75(20)51(33-39(4)5)60(83)69-46(16)59(82)70-47(17)63(86)76(21)52(34-40(6)7)65(88)77(22)53(35-41(8)9)66(89)78(23)56(43(12)13)68(91)79(24)57(62(85)71-49)58(81)45(15)29-27-31-48-30-26-28-44(14)36-48;1-24-48-63(87)73(17)36-53(80)74(18)49(31-37(2)3)60(84)72-54(41(10)11)66(90)75(19)50(32-38(4)5)59(83)69-44(15)58(82)70-45(16)62(86)76(20)51(33-39(6)7)64(88)77(21)52(34-40(8)9)65(89)78(22)55(42(12)13)67(91)79(23)56(61(85)71-48)57(81)43(14)27-25-28-46-29-26-30-47(68)35-46;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h26,28,30,36,38-43,45-47,49-53,55-58,81H,25,27,29,31-35,37H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84);26,29-30,35,37-45,48-52,54-57,81H,24-25,27-28,31-34,36,68H2,1-23H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84);1-6H3/t45-,46+,47-,49+,50+,51+,52+,53+,55+,56+,57+,58-;43-,44+,45-,48+,49+,50+,51+,52+,54+,55+,56+,57-;/m11./s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 2780.73 g/mol, XLogP of 11.42, 34 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-5-(3-aminophenyl)-1-hydroxy-2-methylpentyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-5-(3-methylphenyl)pentyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 159820477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).