(2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C69H79N7O24 — CID 176752527

About (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176752527) has the molecular formula C69H79N7O24 and a molecular weight of 1390.42 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 176752527
• Molecular Formula: C69H79N7O24
• Molecular Weight: 1390.42 g/mol
• Exact Mass: 1389.52
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)[C@H](CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@@H](NC(=O)CCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(C)C)C[C@@H]3O[C@@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C69H79N7O24/c1-32(2)52(74-45(78)21-22-70-44(77)19-20-46(79)76-30-36-13-7-6-11-34(36)17-18-35-12-8-9-15-40(35)76)63(88)73-39(31-96-66-59(86)57(84)58(85)61(100-66)65(89)90)62(87)71-23-24-72-68(91)69(92)28-38-49(56(83)51-50(54(38)81)53(80)37-14-10-16-42(93-4)48(37)55(51)82)43(29-69)98-47-27-41-60(33(3)97-47)99-64-67(94-5)95-26-25-75(41)64/h6-16,32-33,39,41,43,47,52,57-61,64,66-67,81,83-86,92H,19-31H2,1-5H3,(H,70,77)(H,71,87)(H,72,91)(H,73,88)(H,74,78)(H,89,90)/t33-,39-,41-,43-,47+,52-,57-,58-,59+,60+,61-,64+,66+,67-,69-/m0/s1
• InChIKey: FIVRSYSOXBIBQV-MOJFBOCYSA-N
• XLogP: -0.85
• TPSA: 435.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.42
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176752527) is (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)[C@H](CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@@H](NC(=O)CCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(C)C)C[C@@H]3O[C@@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FIVRSYSOXBIBQV-MOJFBOCYSA-N. The full InChI is InChI=1S/C69H79N7O24/c1-32(2)52(74-45(78)21-22-70-44(77)19-20-46(79)76-30-36-13-7-6-11-34(36)17-18-35-12-8-9-15-40(35)76)63(88)73-39(31-96-66-59(86)57(84)58(85)61(100-66)65(89)90)62(87)71-23-24-72-68(91)69(92)28-38-49(56(83)51-50(54(38)81)53(80)37-14-10-16-42(93-4)48(37)55(51)82)43(29-69)98-47-27-41-60(33(3)97-47)99-64-67(94-5)95-26-25-75(41)64/h6-16,32-33,39,41,43,47,52,57-61,64,66-67,81,83-86,92H,19-31H2,1-5H3,(H,70,77)(H,71,87)(H,72,91)(H,73,88)(H,74,78)(H,89,90)/t33-,39-,41-,43-,47+,52-,57-,58-,59+,60+,61-,64+,66+,67-,69-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1390.42 g/mol, XLogP of -0.85, 23 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2S)-2-[[(2S)-2-[3-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4S,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl]amino]ethylamino]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176752527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).