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

C51H85N9O15 — CID 56664710

IUPAC2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid
SMILESCC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)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/C51H85N9O15/c1-17-29(9)41-43(66)52-25-35(61)56(13)39(27(5)6)44(67)53-32(23-36(62)63)51(74)75-31(11)46(69)60-22-20-19-21-33(60)47(70)57(14)40(28(7)8)45(68)54-38(26(3)4)49(72)55(12)34(24-37(64)65)48(71)59(16)42(30(10)18-2)50(73)58(41)15/h26-34,38-42H,17-25H2,1-16H3,(H,52,66)(H,53,67)(H,54,68)(H,62,63)(H,64,65)/t29-,30+,31-,32+,33+,34+,38+,39+,40+,41+,42+/m1/s1
InChIKeyOYAQKRPPYQJFEH-YBVSMWOKSA-N
MW1064.29 g/mol
LogP0.54
Rot. Bonds11

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

2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid (PubChem CID 56664710) has the molecular formula C51H85N9O15 and a molecular weight of 1064.29 g/mol. Its IUPAC name is 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid
PubChem CID56664710
Molecular FormulaC51H85N9O15
Molecular Weight1064.29 g/mol
Exact Mass1063.62
IUPAC Name2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid
SMILESCC[C@@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)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/C51H85N9O15/c1-17-29(9)41-43(66)52-25-35(61)56(13)39(27(5)6)44(67)53-32(23-36(62)63)51(74)75-31(11)46(69)60-22-20-19-21-33(60)47(70)57(14)40(28(7)8)45(68)54-38(26(3)4)49(72)55(12)34(24-37(64)65)48(71)59(16)42(30(10)18-2)50(73)58(41)15/h26-34,38-42H,17-25H2,1-16H3,(H,52,66)(H,53,67)(H,54,68)(H,62,63)(H,64,65)/t29-,30+,31-,32+,33+,34+,38+,39+,40+,41+,42+/m1/s1
InChIKeyOYAQKRPPYQJFEH-YBVSMWOKSA-N
XLogP0.54
TPSA310.06 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.29
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid (CID 56664710) is 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-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](CC(=O)O)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-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid?
The InChIKey is OYAQKRPPYQJFEH-YBVSMWOKSA-N. The full InChI is InChI=1S/C51H85N9O15/c1-17-29(9)41-43(66)52-25-35(61)56(13)39(27(5)6)44(67)53-32(23-36(62)63)51(74)75-31(11)46(69)60-22-20-19-21-33(60)47(70)57(14)40(28(7)8)45(68)54-38(26(3)4)49(72)55(12)34(24-37(64)65)48(71)59(16)42(30(10)18-2)50(73)58(41)15/h26-34,38-42H,17-25H2,1-16H3,(H,52,66)(H,53,67)(H,54,68)(H,62,63)(H,64,65)/t29-,30+,31-,32+,33+,34+,38+,39+,40+,41+,42+/m1/s1.
What are the key properties of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid?
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid has a molecular weight of 1064.29 g/mol, XLogP of 0.54, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-21-(carboxymethyl)-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-6-yl]acetic acid is sourced from PubChem (CID 56664710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).