(7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide

C72H129N13O16 — CID 121344852

IUPAC(7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide
SMILESCC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)CCCCCC(=O)N(C)OC)ON2C(=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]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C72H129N13O16/c1-25-52-68(93)77(17)50(15)67(92)82(22)59(51(16)100-36-30-29-33-84-34-37-99-38-35-84)64(89)76-57(45(8)9)71(96)78(18)53(39-42(2)3)63(88)73-48(13)62(87)74-49(14)66(91)79(19)54(40-43(4)5)69(94)80(20)55(41-44(6)7)70(95)81(21)58(46(10)11)72(97)85-60(65(90)75-52)61(101-85)47(12)31-27-26-28-32-56(86)83(23)98-24/h42-55,57-61H,25-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/t47-,48+,49-,50-,51-,52+,53+,54+,55+,57+,58+,59+,60+,61-/m1/s1
InChIKeyCYSFJOAECPJAAC-MUSIOPABSA-N
MW1432.90 g/mol
LogP3.46
Rot. Bonds24

About (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide

(7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide (PubChem CID 121344852) has the molecular formula C72H129N13O16 and a molecular weight of 1432.90 g/mol. Its IUPAC name is (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide.

Molecular Properties

Compound Name(7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide
PubChem CID121344852
Molecular FormulaC72H129N13O16
Molecular Weight1432.90 g/mol
Exact Mass1431.97
IUPAC Name(7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide
SMILESCC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)CCCCCC(=O)N(C)OC)ON2C(=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]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C72H129N13O16/c1-25-52-68(93)77(17)50(15)67(92)82(22)59(51(16)100-36-30-29-33-84-34-37-99-38-35-84)64(89)76-57(45(8)9)71(96)78(18)53(39-42(2)3)63(88)73-48(13)62(87)74-49(14)66(91)79(19)54(40-43(4)5)69(94)80(20)55(41-44(6)7)70(95)81(21)58(46(10)11)72(97)85-60(65(90)75-52)61(101-85)47(12)31-27-26-28-32-56(86)83(23)98-24/h42-55,57-61H,25-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/t47-,48+,49-,50-,51-,52+,53+,54+,55+,57+,58+,59+,60+,61-/m1/s1
InChIKeyCYSFJOAECPJAAC-MUSIOPABSA-N
XLogP3.46
TPSA319.04 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001432.90
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide?
The IUPAC name of (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide (CID 121344852) is (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide.
What is the SMILES notation for (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide?
The canonical SMILES for (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide is CC[C@@H]1NC(=O)[C@@H]2[C@@H]([C@H](C)CCCCCC(=O)N(C)OC)ON2C(=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]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide?
The InChIKey is CYSFJOAECPJAAC-MUSIOPABSA-N. The full InChI is InChI=1S/C72H129N13O16/c1-25-52-68(93)77(17)50(15)67(92)82(22)59(51(16)100-36-30-29-33-84-34-37-99-38-35-84)64(89)76-57(45(8)9)71(96)78(18)53(39-42(2)3)63(88)73-48(13)62(87)74-49(14)66(91)79(19)54(40-43(4)5)69(94)80(20)55(41-44(6)7)70(95)81(21)58(46(10)11)72(97)85-60(65(90)75-52)61(101-85)47(12)31-27-26-28-32-56(86)83(23)98-24/h42-55,57-61H,25-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/t47-,48+,49-,50-,51-,52+,53+,54+,55+,57+,58+,59+,60+,61-/m1/s1.
What are the key properties of (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide?
(7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide has a molecular weight of 1432.90 g/mol, XLogP of 3.46, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S,34R)-30-ethyl-4,7,10,12,15,19,25,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-24-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3,21-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.2.0]pentatriacontan-34-yl]-N-methoxy-N-methyloctanamide is sourced from PubChem (CID 121344852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).