2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C72H101N9O22S — CID 123545268

About 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 123545268) has the molecular formula C72H101N9O22S and a molecular weight of 1476.71 g/mol. Its IUPAC name is 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 123545268
• Molecular Formula: C72H101N9O22S
• Molecular Weight: 1476.71 g/mol
• Exact Mass: 1475.68
• IUPAC Name: 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CCC(CC)Sc1cc(O)n(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)O)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)OCCOCC3(O)Cc4c(O)c5c(c(O)c4C(OC4CC6C(OC7C(OC)OCCN67)C(C)O4)C3)C(=O)c3c(OC)cccc3C5=O)cc2)C(C)C)c1O
• InChI: InChI=1S/C72H101N9O22S/c1-10-43(11-2)104-50-34-52(83)81(66(50)90)26-14-12-13-20-51(82)77-58(39(3)4)65(89)76-46(18-16-25-74-69(73)91)64(88)75-42-23-21-41(22-24-42)37-100-71(93)79(7)28-27-78(6)70(92)99-32-31-97-38-72(94)35-45-55(62(87)57-56(60(45)85)59(84)44-17-15-19-48(95-8)54(44)61(57)86)49(36-72)102-53-33-47-63(40(5)101-53)103-67-68(96-9)98-30-29-80(47)67/h15,17,19,21-24,34,39-40,43,46-47,49,53,58,63,67-69,74,83,85,87,90-91,94H,10-14,16,18,20,25-33,35-38,73H2,1-9H3,(H,75,88)(H,76,89)(H,77,82)
• InChIKey: CXNQEDWMILKPQT-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 412.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1476.71
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 123545268) is 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CCC(CC)Sc1cc(O)n(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)O)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)OCCOCC3(O)Cc4c(O)c5c(c(O)c4C(OC4CC6C(OC7C(OC)OCCN67)C(C)O4)C3)C(=O)c3c(OC)cccc3C5=O)cc2)C(C)C)c1O.

What is the InChIKey of 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is CXNQEDWMILKPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H101N9O22S/c1-10-43(11-2)104-50-34-52(83)81(66(50)90)26-14-12-13-20-51(82)77-58(39(3)4)65(89)76-46(18-16-25-74-69(73)91)64(88)75-42-23-21-41(22-24-42)37-100-71(93)79(7)28-27-78(6)70(92)99-32-31-97-38-72(94)35-45-55(62(87)57-56(60(45)85)59(84)44-17-15-19-48(95-8)54(44)61(57)86)49(36-72)102-53-33-47-63(40(5)101-53)103-67-68(96-9)98-30-29-80(47)67/h15,17,19,21-24,34,39-40,43,46-47,49,53,58,63,67-69,74,83,85,87,90-91,94H,10-14,16,18,20,25-33,35-38,73H2,1-9H3,(H,75,88)(H,76,89)(H,77,82).

What are the key properties of 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1476.71 g/mol, XLogP of 5.43, 35 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5,12-trihydroxy-7-methoxy-4-[(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-tetracen-2-yl]methoxy]ethyl N-[2-[[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 123545268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).