2-[(3R,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-(furan-2-ylmethyl)acetamide

C62H96N10O14 — CID 56658813

About 2-[(3R,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-(furan-2-ylmethyl)acetamide

2-[(3R,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-(furan-2-ylmethyl)acetamide (PubChem CID 56658813) has the molecular formula C62H96N10O14 and a molecular weight of 1205.51 g/mol. Its IUPAC name is 2-[(3R,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-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3R,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-(furan-2-ylmethyl)acetamide
• PubChem CID: 56658813
• Molecular Formula: C62H96N10O14
• Molecular Weight: 1205.51 g/mol
• Exact Mass: 1204.71
• IUPAC Name: 2-[(3R,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-(furan-2-ylmethyl)acetamide
• 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)NCc2ccco2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
• InChI: InChI=1S/C62H96N10O14/c1-18-38(9)52-54(75)64-34-48(74)68(13)50(36(5)6)55(76)65-44(31-41-25-27-42(84-17)28-26-41)62(83)86-40(11)57(78)72-29-21-20-24-45(72)58(79)69(14)51(37(7)8)56(77)66-49(35(3)4)60(81)67(12)46(32-47(73)63-33-43-23-22-30-85-43)59(80)71(16)53(39(10)19-2)61(82)70(52)15/h22-23,25-28,30,35-40,44-46,49-53H,18-21,24,29,31-34H2,1-17H3,(H,63,73)(H,64,75)(H,65,76)(H,66,77)/t38-,39+,40-,44+,45+,46-,49+,50+,51+,52+,53+/m1/s1
• InChIKey: KVNSUXIBISKMKO-IBUHUMMVSA-N
• XLogP: 3.14
• TPSA: 286.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,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-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(3R,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-(furan-2-ylmethyl)acetamide (CID 56658813) is 2-[(3R,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-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3R,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-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(3R,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-(furan-2-ylmethyl)acetamide 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)NCc2ccco2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C.

What is the InChIKey of 2-[(3R,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-(furan-2-ylmethyl)acetamide?

The InChIKey is KVNSUXIBISKMKO-IBUHUMMVSA-N. The full InChI is InChI=1S/C62H96N10O14/c1-18-38(9)52-54(75)64-34-48(74)68(13)50(36(5)6)55(76)65-44(31-41-25-27-42(84-17)28-26-41)62(83)86-40(11)57(78)72-29-21-20-24-45(72)58(79)69(14)51(37(7)8)56(77)66-49(35(3)4)60(81)67(12)46(32-47(73)63-33-43-23-22-30-85-43)59(80)71(16)53(39(10)19-2)61(82)70(52)15/h22-23,25-28,30,35-40,44-46,49-53H,18-21,24,29,31-34H2,1-17H3,(H,63,73)(H,64,75)(H,65,76)(H,66,77)/t38-,39+,40-,44+,45+,46-,49+,50+,51+,52+,53+/m1/s1.

What are the key properties of 2-[(3R,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-(furan-2-ylmethyl)acetamide?

2-[(3R,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-(furan-2-ylmethyl)acetamide has a molecular weight of 1205.51 g/mol, XLogP of 3.14, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 56658813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).