[2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate

C66H116N10O14 — CID 159611517

About [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate

[2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate (PubChem CID 159611517) has the molecular formula C66H116N10O14 and a molecular weight of 1273.71 g/mol. Its IUPAC name is [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate
• PubChem CID: 159611517
• Molecular Formula: C66H116N10O14
• Molecular Weight: 1273.71 g/mol
• Exact Mass: 1272.87
• IUPAC Name: [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate
• SMILES: CCCC[C@@H](C)C1ON2C(=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(C)(C)COC(=O)NC)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]12
• InChI: InChI=1S/C66H116N10O14/c1-26-28-29-41(13)54-53-57(80)69-46(27-2)61(84)70(20)44(16)59(82)75(25)55(66(17,18)35-89-65(88)67-19)51(78)34-45(39(9)10)60(83)71(21)47(30-36(3)4)50(77)33-42(14)56(79)68-43(15)58(81)72(22)48(31-37(5)6)62(85)73(23)49(32-38(7)8)63(86)74(24)52(40(11)12)64(87)76(53)90-54/h36-49,52-55H,26-35H2,1-25H3,(H,67,88)(H,68,79)(H,69,80)/t41-,42-,43-,44-,45+,46+,47+,48+,49+,52+,53+,54?,55-/m1/s1
• InChIKey: LRZISLLOQCREMR-KGVXVJTNSA-N
• XLogP: 5.72
• TPSA: 282.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.71
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate?

The IUPAC name of [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate (CID 159611517) is [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate.

What is the SMILES notation for [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate?

The canonical SMILES for [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate is CCCC[C@@H](C)C1ON2C(=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(C)(C)COC(=O)NC)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@H]12.

What is the InChIKey of [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate?

The InChIKey is LRZISLLOQCREMR-KGVXVJTNSA-N. The full InChI is InChI=1S/C66H116N10O14/c1-26-28-29-41(13)54-53-57(80)69-46(27-2)61(84)70(20)44(16)59(82)75(25)55(66(17,18)35-89-65(88)67-19)51(78)34-45(39(9)10)60(83)71(21)47(30-36(3)4)50(77)33-42(14)56(79)68-43(15)58(81)72(22)48(31-37(5)6)62(85)73(23)49(32-38(7)8)63(86)74(24)52(40(11)12)64(87)76(53)90-54/h36-49,52-55H,26-35H2,1-25H3,(H,67,88)(H,68,79)(H,69,80)/t41-,42-,43-,44-,45+,46+,47+,48+,49+,52+,53+,54?,55-/m1/s1.

What are the key properties of [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate?

[2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate has a molecular weight of 1273.71 g/mol, XLogP of 5.72, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S,6S,9S,12R,15R,18S,21S,24S,27R,30S,33S)-30-ethyl-34-[(2R)-hexan-2-yl]-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,19,25,28,31-nonazabicyclo[31.2.0]pentatriacontan-24-yl]-2-methylpropyl] N-methylcarbamate is sourced from PubChem (CID 159611517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).