2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine

C54H74N16O12 — CID 90673712

About 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine

2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine (PubChem CID 90673712) has the molecular formula C54H74N16O12 and a molecular weight of 1139.29 g/mol. Its IUPAC name is 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine
• PubChem CID: 90673712
• Molecular Formula: C54H74N16O12
• Molecular Weight: 1139.29 g/mol
• Exact Mass: 1138.57
• IUPAC Name: 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C54H74N16O12/c1-29(2)20-38-48(77)65-37(10-6-17-59-54(55)56)53(82)70-19-7-11-43(70)52(81)61-26-45(74)58-18-16-44(73)64-41(23-33-25-57-28-62-33)50(79)68-40(22-32-24-60-36-9-5-4-8-35(32)36)49(78)69-42(27-71)51(80)67-39(21-31-12-14-34(72)15-13-31)47(76)63-30(3)46(75)66-38/h4-5,8-9,12-15,24-25,28-30,37-43,60,71-72H,6-7,10-11,16-23,26-27H2,1-3H3,(H,57,62)(H,58,74)(H,61,81)(H,63,76)(H,64,73)(H,65,77)(H,66,75)(H,67,80)(H,68,79)(H,69,78)(H4,55,56,59)/t30-,37+,38+,39+,40+,41+,42+,43+/m1/s1
• InChIKey: NWULDQWJCCHOHX-XFWKRSLOSA-N
• XLogP: -3.24
• TPSA: 431.54 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.29
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine (CID 90673712) is 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine is CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine?

The InChIKey is NWULDQWJCCHOHX-XFWKRSLOSA-N. The full InChI is InChI=1S/C54H74N16O12/c1-29(2)20-38-48(77)65-37(10-6-17-59-54(55)56)53(82)70-19-7-11-43(70)52(81)61-26-45(74)58-18-16-44(73)64-41(23-33-25-57-28-62-33)50(79)68-40(22-32-24-60-36-9-5-4-8-35(32)36)49(78)69-42(27-71)51(80)67-39(21-31-12-14-34(72)15-13-31)47(76)63-30(3)46(75)66-38/h4-5,8-9,12-15,24-25,28-30,37-43,60,71-72H,6-7,10-11,16-23,26-27H2,1-3H3,(H,57,62)(H,58,74)(H,61,81)(H,63,76)(H,64,73)(H,65,77)(H,66,75)(H,67,80)(H,68,79)(H,69,78)(H4,55,56,59)/t30-,37+,38+,39+,40+,41+,42+,43+/m1/s1.

What are the key properties of 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine?

2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine has a molecular weight of 1139.29 g/mol, XLogP of -3.24, 13 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,6S,9R,12S,15S,18S,21S,31S)-15-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-9-methyl-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-1,4,7,10,13,16,19,22,26,29-decazabicyclo[29.3.0]tetratriacontan-3-yl]propyl]guanidine is sourced from PubChem (CID 90673712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).