2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid

C65H82N12O15 — CID 177080519

About 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (PubChem CID 177080519) has the molecular formula C65H82N12O15 and a molecular weight of 1271.44 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• PubChem CID: 177080519
• Molecular Formula: C65H82N12O15
• Molecular Weight: 1271.44 g/mol
• Exact Mass: 1270.60
• IUPAC Name: 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• SMILES: CCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CCO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C65H82N12O15/c1-3-4-6-16-47-60(86)73-51(34-42-36-67-46-15-10-9-14-45(42)46)59(85)68-37-55(80)70-49(31-40-18-22-43(79)23-19-40)61(87)75-52(35-57(82)83)65(91)77-28-11-17-53(77)63(89)72-48(26-29-78)58(84)69-38-56(81)76(2)54(33-39-12-7-5-8-13-39)64(90)74-50(62(88)71-47)32-41-20-24-44(25-21-41)92-30-27-66/h5,7-10,12-15,18-25,36,47-54,67,78-79H,3-4,6,11,16-17,26-35,37-38,66H2,1-2H3,(H,68,85)(H,69,84)(H,70,80)(H,71,88)(H,72,89)(H,73,86)(H,74,90)(H,75,87)(H,82,83)/t47-,48-,49-,50-,51-,52-,53+,54-/m0/s1
• InChIKey: VQAPSNNYWDVFOF-DKTUSDSFSA-N
• XLogP: -0.11
• TPSA: 402.22 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.44
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (CID 177080519) is 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is CCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CCO)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The InChIKey is VQAPSNNYWDVFOF-DKTUSDSFSA-N. The full InChI is InChI=1S/C65H82N12O15/c1-3-4-6-16-47-60(86)73-51(34-42-36-67-46-15-10-9-14-45(42)46)59(85)68-37-55(80)70-49(31-40-18-22-43(79)23-19-40)61(87)75-52(35-57(82)83)65(91)77-28-11-17-53(77)63(89)72-48(26-29-78)58(84)69-38-56(81)76(2)54(33-39-12-7-5-8-13-39)64(90)74-50(62(88)71-47)32-41-20-24-44(25-21-41)92-30-27-66/h5,7-10,12-15,18-25,36,47-54,67,78-79H,3-4,6,11,16-17,26-35,37-38,66H2,1-2H3,(H,68,85)(H,69,84)(H,70,80)(H,71,88)(H,72,89)(H,73,86)(H,74,90)(H,75,87)(H,82,83)/t47-,48-,49-,50-,51-,52-,53+,54-/m0/s1.

What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid has a molecular weight of 1271.44 g/mol, XLogP of -0.11, 19 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is sourced from PubChem (CID 177080519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).