methyl 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]acetate

C58H93N9O14 — CID 56678341

About methyl 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]acetate

methyl 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]acetate (PubChem CID 56678341) has the molecular formula C58H93N9O14 and a molecular weight of 1140.43 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

• Compound Name: methyl 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]acetate
• PubChem CID: 56678341
• Molecular Formula: C58H93N9O14
• Molecular Weight: 1140.43 g/mol
• Exact Mass: 1139.68
• IUPAC Name: methyl 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]acetate
• 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)OC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
• InChI: InChI=1S/C58H93N9O14/c1-19-35(9)48-50(70)59-31-43(68)63(13)46(33(5)6)51(71)60-40(29-38-24-26-39(79-17)27-25-38)58(78)81-37(11)53(73)67-28-22-21-23-41(67)54(74)64(14)47(34(7)8)52(72)61-45(32(3)4)56(76)62(12)42(30-44(69)80-18)55(75)66(16)49(36(10)20-2)57(77)65(48)15/h24-27,32-37,40-42,45-49H,19-23,28-31H2,1-18H3,(H,59,70)(H,60,71)(H,61,72)/t35-,36+,37-,40+,41+,42-,45+,46+,47+,48+,49+/m1/s1
• InChIKey: MIPOEKSQABIILN-DKAAFMIKSA-N
• XLogP: 2.41
• TPSA: 270.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.43
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?

The IUPAC name of methyl 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]acetate (CID 56678341) is methyl 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]acetate.

What is the SMILES notation for methyl 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]acetate?

The canonical SMILES for methyl 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]acetate 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)OC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C.

What is the InChIKey of methyl 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]acetate?

The InChIKey is MIPOEKSQABIILN-DKAAFMIKSA-N. The full InChI is InChI=1S/C58H93N9O14/c1-19-35(9)48-50(70)59-31-43(68)63(13)46(33(5)6)51(71)60-40(29-38-24-26-39(79-17)27-25-38)58(78)81-37(11)53(73)67-28-22-21-23-41(67)54(74)64(14)47(34(7)8)52(72)61-45(32(3)4)56(76)62(12)42(30-44(69)80-18)55(75)66(16)49(36(10)20-2)57(77)65(48)15/h24-27,32-37,40-42,45-49H,19-23,28-31H2,1-18H3,(H,59,70)(H,60,71)(H,61,72)/t35-,36+,37-,40+,41+,42-,45+,46+,47+,48+,49+/m1/s1.

What are the key properties of methyl 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]acetate?

methyl 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]acetate has a molecular weight of 1140.43 g/mol, XLogP of 2.41, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]acetate is sourced from PubChem (CID 56678341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).