(3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide

C77H143N21O14 — CID 171378579

About (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide

(3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide (PubChem CID 171378579) has the molecular formula C77H143N21O14 and a molecular weight of 1587.12 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide
• PubChem CID: 171378579
• Molecular Formula: C77H143N21O14
• Molecular Weight: 1587.12 g/mol
• Exact Mass: 1586.11
• IUPAC Name: (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC=CCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C77H143N21O14/c1-47(2)42-59-72(107)91-56(31-16-22-38-81)70(105)96-61(44-49(5)6)73(108)90-55(30-15-21-37-80)68(103)88-52(65(85)100)27-12-10-9-11-26-51(84)66(101)89-54(29-14-20-36-79)69(104)95-60(43-48(3)4)74(109)92-57(32-17-23-39-82)71(106)97-62(45-50(7)8)75(110)93-58(33-18-24-40-83)77(112)98-41-25-34-63(98)76(111)86-46-64(99)87-53(67(102)94-59)28-13-19-35-78/h9-10,47-63H,11-46,78-84H2,1-8H3,(H2,85,100)(H,86,111)(H,87,99)(H,88,103)(H,89,101)(H,90,108)(H,91,107)(H,92,109)(H,93,110)(H,94,102)(H,95,104)(H,96,105)(H,97,106)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1
• InChIKey: OIURXWMFDASQJU-VUCRBIGISA-N
• XLogP: -1.67
• TPSA: 594.74 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.12
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide?

The IUPAC name of (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide (CID 171378579) is (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC=CCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide?

The InChIKey is OIURXWMFDASQJU-VUCRBIGISA-N. The full InChI is InChI=1S/C77H143N21O14/c1-47(2)42-59-72(107)91-56(31-16-22-38-81)70(105)96-61(44-49(5)6)73(108)90-55(30-15-21-37-80)68(103)88-52(65(85)100)27-12-10-9-11-26-51(84)66(101)89-54(29-14-20-36-79)69(104)95-60(43-48(3)4)74(109)92-57(32-17-23-39-82)71(106)97-62(45-50(7)8)75(110)93-58(33-18-24-40-83)77(112)98-41-25-34-63(98)76(111)86-46-64(99)87-53(67(102)94-59)28-13-19-35-78/h9-10,47-63H,11-46,78-84H2,1-8H3,(H2,85,100)(H,86,111)(H,87,99)(H,88,103)(H,89,101)(H,90,108)(H,91,107)(H,92,109)(H,93,110)(H,94,102)(H,95,104)(H,96,105)(H,97,106)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide?

(3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide has a molecular weight of 1587.12 g/mol, XLogP of -1.67, 33 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,25S,28S,31S,34S,37S,40S,46R)-18-amino-3,9,15,28,34,40-hexakis(4-aminobutyl)-6,12,31,37-tetrakis(2-methylpropyl)-2,5,8,11,14,17,27,30,33,36,39,42,45-tridecaoxo-1,4,7,10,13,16,26,29,32,35,38,41,44-tridecazabicyclo[44.3.0]nonatetracont-21-ene-25-carboxamide is sourced from PubChem (CID 171378579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).