2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid

C55H93N9O15 — CID 44587003

IUPAC2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid
SMILESCC[C@H](C)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)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
InChIInChI=1S/C55H93N9O15/c1-19-32(11)44-48(71)56-35(26-39(65)66)50(73)60(15)42(30(7)8)46(69)57-36(25-28(3)4)55(78)79-34(13)49(72)64-24-22-21-23-37(64)51(74)61(16)43(31(9)10)47(70)58-41(29(5)6)53(76)59(14)38(27-40(67)68)52(75)63(18)45(33(12)20-2)54(77)62(44)17/h28-38,41-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)/t32-,33-,34-,35-,36-,37-,38-,41-,42-,43-,44-,45-/m0/s1
InChIKeyANDYWVPENXNSGK-MANVCXGVSA-N
MW1120.40 g/mol
LogP1.96
Rot. Bonds13

About 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid

2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid (PubChem CID 44587003) has the molecular formula C55H93N9O15 and a molecular weight of 1120.40 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid
PubChem CID44587003
Molecular FormulaC55H93N9O15
Molecular Weight1120.40 g/mol
Exact Mass1119.68
IUPAC Name2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid
SMILESCC[C@H](C)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)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
InChIInChI=1S/C55H93N9O15/c1-19-32(11)44-48(71)56-35(26-39(65)66)50(73)60(15)42(30(7)8)46(69)57-36(25-28(3)4)55(78)79-34(13)49(72)64-24-22-21-23-37(64)51(74)61(16)43(31(9)10)47(70)58-41(29(5)6)53(76)59(14)38(27-40(67)68)52(75)63(18)45(33(12)20-2)54(77)62(44)17/h28-38,41-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)/t32-,33-,34-,35-,36-,37-,38-,41-,42-,43-,44-,45-/m0/s1
InChIKeyANDYWVPENXNSGK-MANVCXGVSA-N
XLogP1.96
TPSA310.06 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.40
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid (CID 44587003) is 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid is CC[C@H](C)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)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-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid?
The InChIKey is ANDYWVPENXNSGK-MANVCXGVSA-N. The full InChI is InChI=1S/C55H93N9O15/c1-19-32(11)44-48(71)56-35(26-39(65)66)50(73)60(15)42(30(7)8)46(69)57-36(25-28(3)4)55(78)79-34(13)49(72)64-24-22-21-23-37(64)51(74)61(16)43(31(9)10)47(70)58-41(29(5)6)53(76)59(14)38(27-40(67)68)52(75)63(18)45(33(12)20-2)54(77)62(44)17/h28-38,41-45H,19-27H2,1-18H3,(H,56,71)(H,57,69)(H,58,70)(H,65,66)(H,67,68)/t32-,33-,34-,35-,36-,37-,38-,41-,42-,43-,44-,45-/m0/s1.
What are the key properties of 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid?
2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid has a molecular weight of 1120.40 g/mol, XLogP of 1.96, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-21-(carboxymethyl)-3,10,16,19,22,28-hexamethyl-6-(2-methylpropyl)-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-12-yl]acetic acid is sourced from PubChem (CID 44587003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).