[2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate

C42H52N2O15 — CID 158367938

About [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate

[2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate (PubChem CID 158367938) has the molecular formula C42H52N2O15 and a molecular weight of 824.88 g/mol. Its IUPAC name is [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate.

Molecular Properties

• Compound Name: [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate
• PubChem CID: 158367938
• Molecular Formula: C42H52N2O15
• Molecular Weight: 824.88 g/mol
• Exact Mass: 824.34
• IUPAC Name: [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)CCC(=O)CCCCC[C@@H](C)C(C)=O)C[C@H]3OC1CC(N)C(O)C(C)O1
• InChI: InChI=1S/C42H52N2O15/c1-20(21(2)45)9-6-5-7-10-23(46)13-14-30(48)44-18-31(49)57-19-29(47)42(55)16-25-34(28(17-42)59-32-15-26(43)37(50)22(3)58-32)41(54)36-35(39(25)52)38(51)24-11-8-12-27(56-4)33(24)40(36)53/h8,11-12,20,22,26,28,32,37,50,52,54-55H,5-7,9-10,13-19,43H2,1-4H3,(H,44,48)/t20-,22?,26?,28-,32?,37?,42+/m1/s1
• InChIKey: LIEKWTJLBBNAEE-DQJUDYDYSA-N
• XLogP: 2.19
• TPSA: 275.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.88
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate?

The IUPAC name of [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate (CID 158367938) is [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate.

What is the SMILES notation for [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate?

The canonical SMILES for [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)CCC(=O)CCCCC[C@@H](C)C(C)=O)C[C@H]3OC1CC(N)C(O)C(C)O1.

What is the InChIKey of [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate?

The InChIKey is LIEKWTJLBBNAEE-DQJUDYDYSA-N. The full InChI is InChI=1S/C42H52N2O15/c1-20(21(2)45)9-6-5-7-10-23(46)13-14-30(48)44-18-31(49)57-19-29(47)42(55)16-25-34(28(17-42)59-32-15-26(43)37(50)22(3)58-32)41(54)36-35(39(25)52)38(51)24-11-8-12-27(56-4)33(24)40(36)53/h8,11-12,20,22,26,28,32,37,50,52,54-55H,5-7,9-10,13-19,43H2,1-4H3,(H,44,48)/t20-,22?,26?,28-,32?,37?,42+/m1/s1.

What are the key properties of [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate?

[2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate has a molecular weight of 824.88 g/mol, XLogP of 2.19, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4R)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2-[[(10R)-10-methyl-4,11-dioxododecanoyl]amino]acetate is sourced from PubChem (CID 158367938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).