(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide

C49H57N3O15 — CID 159893878

About (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide

(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 159893878) has the molecular formula C49H57N3O15 and a molecular weight of 928.00 g/mol. Its IUPAC name is (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide
• PubChem CID: 159893878
• Molecular Formula: C49H57N3O15
• Molecular Weight: 928.00 g/mol
• Exact Mass: 927.38
• IUPAC Name: (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide
• SMILES: CCC(=O)C1CCN(CC(=O)Cc2ccc(CONC(=O)[C@]3(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H]6[C@H](O[C@@H]7[C@@H](OC)OCCN76)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)cc2)CC1
• InChI: InChI=1S/C49H57N3O15/c1-5-33(54)28-13-15-51(16-14-28)23-29(53)19-26-9-11-27(12-10-26)24-64-50-48(59)49(60)21-31-38(44(58)40-39(42(31)56)41(55)30-7-6-8-34(61-3)37(30)43(40)57)35(22-49)66-36-20-32-45(25(2)65-36)67-46-47(62-4)63-18-17-52(32)46/h6-12,25,28,32,35-36,45-47,56,58,60H,5,13-24H2,1-4H3,(H,50,59)/t25-,32-,35-,36-,45+,46+,47-,49-/m0/s1
• InChIKey: XNZUFVAEZUBZGQ-RUWPONPSSA-N
• XLogP: 3.20
• TPSA: 229.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.00
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide?

The IUPAC name of (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide (CID 159893878) is (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide.

What is the SMILES notation for (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide?

The canonical SMILES for (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide is CCC(=O)C1CCN(CC(=O)Cc2ccc(CONC(=O)[C@]3(O)Cc4c(O)c5c(c(O)c4[C@@H](O[C@H]4C[C@H]6[C@H](O[C@@H]7[C@@H](OC)OCCN76)[C@H](C)O4)C3)C(=O)c3c(OC)cccc3C5=O)cc2)CC1.

What is the InChIKey of (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide?

The InChIKey is XNZUFVAEZUBZGQ-RUWPONPSSA-N. The full InChI is InChI=1S/C49H57N3O15/c1-5-33(54)28-13-15-51(16-14-28)23-29(53)19-26-9-11-27(12-10-26)24-64-50-48(59)49(60)21-31-38(44(58)40-39(42(31)56)41(55)30-7-6-8-34(61-3)37(30)43(40)57)35(22-49)66-36-20-32-45(25(2)65-36)67-46-47(62-4)63-18-17-52(32)46/h6-12,25,28,32,35-36,45-47,56,58,60H,5,13-24H2,1-4H3,(H,50,59)/t25-,32-,35-,36-,45+,46+,47-,49-/m0/s1.

What are the key properties of (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide?

(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 928.00 g/mol, XLogP of 3.20, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,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-N-[[4-[2-oxo-3-(4-propanoylpiperidin-1-yl)propyl]phenyl]methoxy]-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 159893878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).