2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid

C58H91N9O16 — CID 10057112

About 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid

2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid (PubChem CID 10057112) has the molecular formula C58H91N9O16 and a molecular weight of 1170.41 g/mol. Its IUPAC name is 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid
• PubChem CID: 10057112
• Molecular Formula: C58H91N9O16
• Molecular Weight: 1170.41 g/mol
• Exact Mass: 1169.66
• IUPAC Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid
• SMILES: CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)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)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
• InChI: InChI=1S/C58H91N9O16/c1-17-34(9)48-50(73)59-29-42(68)63(13)46(32(5)6)51(74)60-39(27-37-22-24-38(25-23-37)82-30-44(71)72)58(81)83-36(11)53(76)67-26-20-19-21-40(67)54(77)64(14)47(33(7)8)52(75)61-45(31(3)4)56(79)62(12)41(28-43(69)70)55(78)66(16)49(35(10)18-2)57(80)65(48)15/h22-25,31-36,39-41,45-49H,17-21,26-30H2,1-16H3,(H,59,73)(H,60,74)(H,61,75)(H,69,70)(H,71,72)/t34-,35-,36+,39-,40-,41-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: UOEWPSYPYLPDEE-YJVIEDBRSA-N
• XLogP: 1.77
• TPSA: 319.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.41
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid?

The IUPAC name of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid (CID 10057112) is 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid.

What is the SMILES notation for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid?

The canonical SMILES for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid is CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OCC(=O)O)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)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C.

What is the InChIKey of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid?

The InChIKey is UOEWPSYPYLPDEE-YJVIEDBRSA-N. The full InChI is InChI=1S/C58H91N9O16/c1-17-34(9)48-50(73)59-29-42(68)63(13)46(32(5)6)51(74)60-39(27-37-22-24-38(25-23-37)82-30-44(71)72)58(81)83-36(11)53(76)67-26-20-19-21-40(67)54(77)64(14)47(33(7)8)52(75)61-45(31(3)4)56(79)62(12)41(28-43(69)70)55(78)66(16)49(35(10)18-2)57(80)65(48)15/h22-25,31-36,39-41,45-49H,17-21,26-30H2,1-16H3,(H,59,73)(H,60,74)(H,61,75)(H,69,70)(H,71,72)/t34-,35-,36+,39-,40-,41-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid?

2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid has a molecular weight of 1170.41 g/mol, XLogP of 1.77, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]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]acetic acid is sourced from PubChem (CID 10057112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).