(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C70H123N15O14 — CID 129015518

About (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 129015518) has the molecular formula C70H123N15O14 and a molecular weight of 1398.84 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 129015518
• Molecular Formula: C70H123N15O14
• Molecular Weight: 1398.84 g/mol
• Exact Mass: 1397.94
• IUPAC Name: (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCn2nccn2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CC(C)N(C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)OCCCCN3CCOCC3)N(C)C(=O)[C@@H](C)N(C)C1=O)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2C
• InChI: InChI=1S/C70H123N15O14/c1-22-51-67(94)77(16)48(13)65(92)82(21)58(50(15)99-35-27-26-31-83-33-36-98-37-34-83)63(90)75-55(43(6)7)70(97)78(17)52(38-41(2)3)60(87)73-47(12)64(91)85-46(11)40-54(80(19)68(95)53(39-42(4)5)79(18)66(93)49(85)14)69(96)81(20)57(44(8)9)62(89)76-56(61(88)74-51)59(86)45(10)28-24-23-25-32-84-71-29-30-72-84/h29-30,41-59,86H,22-28,31-40H2,1-21H3,(H,73,87)(H,74,88)(H,75,90)(H,76,89)/t45-,46?,47+,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1
• InChIKey: KJHQQEYUJATSQA-YSTTYSOFSA-N
• XLogP: 2.13
• TPSA: 331.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1398.84
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 129015518) is (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCn2nccn2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CC(C)N(C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)OCCCCN3CCOCC3)N(C)C(=O)[C@@H](C)N(C)C1=O)[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N2C.

What is the InChIKey of (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is KJHQQEYUJATSQA-YSTTYSOFSA-N. The full InChI is InChI=1S/C70H123N15O14/c1-22-51-67(94)77(16)48(13)65(92)82(21)58(50(15)99-35-27-26-31-83-33-36-98-37-34-83)63(90)75-55(43(6)7)70(97)78(17)52(38-41(2)3)60(87)73-47(12)64(91)85-46(11)40-54(80(19)68(95)53(39-42(4)5)79(18)66(93)49(85)14)69(96)81(20)57(44(8)9)62(89)76-56(61(88)74-51)59(86)45(10)28-24-23-25-32-84-71-29-30-72-84/h29-30,41-59,86H,22-28,31-40H2,1-21H3,(H,73,87)(H,74,88)(H,75,90)(H,76,89)/t45-,46?,47+,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59-/m1/s1.

What are the key properties of (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1398.84 g/mol, XLogP of 2.13, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,18S,21S,24S,27S,30S,33R)-18-ethyl-21-[(1R,2R)-1-hydroxy-2-methyl-7-(triazol-2-yl)heptyl]-3,7,13,15,16,25,28,31,33,34-decamethyl-6,30-bis(2-methylpropyl)-12-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-9,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[25.6.2]pentatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 129015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).