2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid

C79H131N3O20 — CID 16664609

About 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid

2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid (PubChem CID 16664609) has the molecular formula C79H131N3O20 and a molecular weight of 1442.92 g/mol. Its IUPAC name is 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid
• PubChem CID: 16664609
• Molecular Formula: C79H131N3O20
• Molecular Weight: 1442.92 g/mol
• Exact Mass: 1441.93
• IUPAC Name: 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid
• SMILES: COC1/C=C\C=C/CC/C=C\C=C/C(=O)NC(C(O)C(=O)O)C(=O)OC(C(NC(=O)C(C)C(O)CCC(C)C(O)/C(C)=C/C(C)(C)C(O)C(CC(C)C)NC(=O)/C=C/C(C)(C)C(=O)C(C)C(O)C(C)C)C(C)O)C(C)C(O)C/C=C(/C)C(O)C(C)/C=C(/C)C(O)C(C)C(O)CC2CC(C)CC1O2
• InChI: InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(88)35-36-78(16,17)73(94)54(14)67(89)44(3)4)74(95)79(18,19)42-50(10)69(91)47(7)32-34-59(85)53(13)75(96)82-65(55(15)83)72-52(12)58(84)33-31-46(6)68(90)48(8)40-49(9)70(92)51(11)60(86)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(87)81-66(77(99)102-72)71(93)76(97)98/h23-31,35-36,40,42-45,47-48,51-62,65-72,74,83-86,89-93,95H,21-22,32-34,37-39,41H2,1-20H3,(H,80,88)(H,81,87)(H,82,96)(H,97,98)/b25-23-,26-24-,29-27-,30-28-,36-35+,46-31-,49-40-,50-42+
• InChIKey: BNLWXUCNIHFRCE-YQLKYYCXSA-N
• XLogP: 7.38
• TPSA: 388.73 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1442.92
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid?

The IUPAC name of 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid (CID 16664609) is 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid.

What is the SMILES notation for 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid?

The canonical SMILES for 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid is COC1/C=C\C=C/CC/C=C\C=C/C(=O)NC(C(O)C(=O)O)C(=O)OC(C(NC(=O)C(C)C(O)CCC(C)C(O)/C(C)=C/C(C)(C)C(O)C(CC(C)C)NC(=O)/C=C/C(C)(C)C(=O)C(C)C(O)C(C)C)C(C)O)C(C)C(O)C/C=C(/C)C(O)C(C)/C=C(/C)C(O)C(C)C(O)CC2CC(C)CC1O2.

What is the InChIKey of 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid?

The InChIKey is BNLWXUCNIHFRCE-YQLKYYCXSA-N. The full InChI is InChI=1S/C79H131N3O20/c1-43(2)37-57(80-64(88)35-36-78(16,17)73(94)54(14)67(89)44(3)4)74(95)79(18,19)42-50(10)69(91)47(7)32-34-59(85)53(13)75(96)82-65(55(15)83)72-52(12)58(84)33-31-46(6)68(90)48(8)40-49(9)70(92)51(11)60(86)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(87)81-66(77(99)102-72)71(93)76(97)98/h23-31,35-36,40,42-45,47-48,51-62,65-72,74,83-86,89-93,95H,21-22,32-34,37-39,41H2,1-20H3,(H,80,88)(H,81,87)(H,82,96)(H,97,98)/b25-23-,26-24-,29-27-,30-28-,36-35+,46-31-,49-40-,50-42+.

What are the key properties of 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid?

2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid has a molecular weight of 1442.92 g/mol, XLogP of 7.38, 25 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[(3E,5E,9E,11E,22E,26E)-20,24,28,30-tetrahydroxy-18-[2-hydroxy-1-[[(E)-3,7,11-trihydroxy-12-[[(E)-7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl]amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]propyl]-2-methoxy-19,23,25,27,29,34-hexamethyl-13,16-dioxo-17,36-dioxa-14-azabicyclo[30.3.1]hexatriaconta-3,5,9,11,22,26-hexaen-15-yl]acetic acid is sourced from PubChem (CID 16664609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).