2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid

C55H88N12O14 — CID 156582792

About 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid

2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid (PubChem CID 156582792) has the molecular formula C55H88N12O14 and a molecular weight of 1141.38 g/mol. Its IUPAC name is 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid
• PubChem CID: 156582792
• Molecular Formula: C55H88N12O14
• Molecular Weight: 1141.38 g/mol
• Exact Mass: 1140.65
• IUPAC Name: 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid
• SMILES: C/C=C1/NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)C[C@@H](CC=CCCCCC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C55H88N12O14/c1-9-36-47(72)67-46(33(8)68)54(79)65-42(29-58)52(77)63-39(25-34-19-15-13-16-20-34)50(75)66-45(32(6)7)53(78)64-40(27-44(70)71)55(80)81-35(21-17-12-10-11-14-18-30(2)3)26-43(69)59-41(28-57)51(76)62-38(24-31(4)5)49(74)61-37(22-23-56)48(73)60-36/h9,12-13,15-17,19-20,30-33,35,37-42,45-46,68H,10-11,14,18,21-29,56-58H2,1-8H3,(H,59,69)(H,60,73)(H,61,74)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,75)(H,67,72)(H,70,71)/b17-12?,36-9+/t33-,35-,37+,38+,39-,40+,41+,42+,45+,46+/m1/s1
• InChIKey: NWNPGLBRPPNLSS-YSGUPVHESA-N
• XLogP: -1.57
• TPSA: 423.79 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.38
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid (CID 156582792) is 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid is C/C=C1/NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)C[C@@H](CC=CCCCCC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid?

The InChIKey is NWNPGLBRPPNLSS-YSGUPVHESA-N. The full InChI is InChI=1S/C55H88N12O14/c1-9-36-47(72)67-46(33(8)68)54(79)65-42(29-58)52(77)63-39(25-34-19-15-13-16-20-34)50(75)66-45(32(6)7)53(78)64-40(27-44(70)71)55(80)81-35(21-17-12-10-11-14-18-30(2)3)26-43(69)59-41(28-57)51(76)62-38(24-31(4)5)49(74)61-37(22-23-56)48(73)60-36/h9,12-13,15-17,19-20,30-33,35,37-42,45-46,68H,10-11,14,18,21-29,56-58H2,1-8H3,(H,59,69)(H,60,73)(H,61,74)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,66,75)(H,67,72)(H,70,71)/b17-12?,36-9+/t33-,35-,37+,38+,39-,40+,41+,42+,45+,46+/m1/s1.

What are the key properties of 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid?

2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid has a molecular weight of 1141.38 g/mol, XLogP of -1.57, 19 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-31-(8-methylnon-2-enyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid is sourced from PubChem (CID 156582792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).