2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide

C63H102N10O13 — CID 56661251

About 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide

2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide (PubChem CID 56661251) has the molecular formula C63H102N10O13 and a molecular weight of 1207.57 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide
• PubChem CID: 56661251
• Molecular Formula: C63H102N10O13
• Molecular Weight: 1207.57 g/mol
• Exact Mass: 1206.76
• IUPAC Name: 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide
• SMILES: CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(=O)NC2CCCCC2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
• InChI: InChI=1S/C63H102N10O13/c1-18-39(9)53-55(76)64-35-49(75)69(13)51(37(5)6)56(77)66-45(33-42-28-30-44(85-17)31-29-42)63(84)86-41(11)58(79)73-32-24-23-27-46(73)59(80)70(14)52(38(7)8)57(78)67-50(36(3)4)61(82)68(12)47(34-48(74)65-43-25-21-20-22-26-43)60(81)72(16)54(40(10)19-2)62(83)71(53)15/h28-31,36-41,43,45-47,50-54H,18-27,32-35H2,1-17H3,(H,64,76)(H,65,74)(H,66,77)(H,67,78)/t39-,40+,41+,45+,46+,47-,50+,51+,52+,53+,54+/m1/s1
• InChIKey: GCSOCNVKWLTQBH-FNLDZHRPSA-N
• XLogP: 3.68
• TPSA: 273.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide?

The IUPAC name of 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide (CID 56661251) is 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide.

What is the SMILES notation for 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide?

The canonical SMILES for 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide is CC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(=O)NC2CCCCC2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide?

The InChIKey is GCSOCNVKWLTQBH-FNLDZHRPSA-N. The full InChI is InChI=1S/C63H102N10O13/c1-18-39(9)53-55(76)64-35-49(75)69(13)51(37(5)6)56(77)66-45(33-42-28-30-44(85-17)31-29-42)63(84)86-41(11)58(79)73-32-24-23-27-46(73)59(80)70(14)52(38(7)8)57(78)67-50(36(3)4)61(82)68(12)47(34-48(74)65-43-25-21-20-22-26-43)60(81)72(16)54(40(10)19-2)62(83)71(53)15/h28-31,36-41,43,45-47,50-54H,18-27,32-35H2,1-17H3,(H,64,76)(H,65,74)(H,66,77)(H,67,78)/t39-,40+,41+,45+,46+,47-,50+,51+,52+,53+,54+/m1/s1.

What are the key properties of 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide?

2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide has a molecular weight of 1207.57 g/mol, XLogP of 3.68, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18S,21R,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 56661251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).