3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid

C68H79N9O23 — CID 155625468

About 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid (PubChem CID 155625468) has the molecular formula C68H79N9O23 and a molecular weight of 1392.43 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid
• PubChem CID: 155625468
• Molecular Formula: C68H79N9O23
• Molecular Weight: 1392.43 g/mol
• Exact Mass: 1391.54
• IUPAC Name: 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid
• SMILES: [3H]n1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NC(C(=O)NC(COC1OC(C(=O)O)C(O)C(O)C1O)C(=O)NCCNC(=O)[C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3CC5[C@H](O[C@@H]6[C@@H](OC)OCCN56)[C@H](C)O3)C1)C(=O)c1c(OC)cccc1C4=O)C(C)C)c1ccccc1-2
• InChI: InChI=1S/C68H79N9O23/c1-30(2)49(72-42(78)19-10-11-20-43(79)77-28-32-13-6-7-14-33(32)50-51(74-75-73-50)34-15-8-9-17-38(34)77)62(88)71-37(29-96-65-58(86)56(84)57(85)60(100-65)64(89)90)61(87)69-21-22-70-67(91)68(92)26-36-46(55(83)48-47(53(36)81)52(80)35-16-12-18-40(93-4)45(35)54(48)82)41(27-68)98-44-25-39-59(31(3)97-44)99-63-66(94-5)95-24-23-76(39)63/h6-9,12-18,30-31,37,39,41,44,49,56-60,63,65-66,81,83-86,92H,10-11,19-29H2,1-5H3,(H,69,87)(H,70,91)(H,71,88)(H,72,78)(H,89,90)(H,73,74,75)/t31-,37?,39?,41-,44+,49?,56?,57?,58?,59+,60?,63+,65?,66-,68-/m0/s1/i/hT
• InChIKey: LGIMCLJYGNHAJM-PHTKOUCOSA-N
• XLogP: 0.48
• TPSA: 448.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.43
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid (CID 155625468) is 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid is [3H]n1nnc2c1-c1ccccc1CN(C(=O)CCCCC(=O)NC(C(=O)NC(COC1OC(C(=O)O)C(O)C(O)C1O)C(=O)NCCNC(=O)[C@]1(O)Cc3c(O)c4c(c(O)c3[C@@H](O[C@@H]3CC5[C@H](O[C@@H]6[C@@H](OC)OCCN56)[C@H](C)O3)C1)C(=O)c1c(OC)cccc1C4=O)C(C)C)c1ccccc1-2.

What is the InChIKey of 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid?

The InChIKey is LGIMCLJYGNHAJM-PHTKOUCOSA-N. The full InChI is InChI=1S/C68H79N9O23/c1-30(2)49(72-42(78)19-10-11-20-43(79)77-28-32-13-6-7-14-33(32)50-51(74-75-73-50)34-15-8-9-17-38(34)77)62(88)71-37(29-96-65-58(86)56(84)57(85)60(100-65)64(89)90)61(87)69-21-22-70-67(91)68(92)26-36-46(55(83)48-47(53(36)81)52(80)35-16-12-18-40(93-4)45(35)54(48)82)41(27-68)98-44-25-39-59(31(3)97-44)99-63-66(94-5)95-24-23-76(39)63/h6-9,12-18,30-31,37,39,41,44,49,56-60,63,65-66,81,83-86,92H,10-11,19-29H2,1-5H3,(H,69,87)(H,70,91)(H,71,88)(H,72,78)(H,89,90)(H,73,74,75)/t31-,37?,39?,41-,44+,49?,56?,57?,58?,59+,60?,63+,65?,66-,68-/m0/s1/i/hT.

What are the key properties of 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid has a molecular weight of 1392.43 g/mol, XLogP of 0.48, 22 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[2-[[3-methyl-2-[[6-oxo-6-(3-tritio-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)hexanoyl]amino]butanoyl]amino]-3-oxo-3-[2-[[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(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]oxane-2-carboxylic acid is sourced from PubChem (CID 155625468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).