[(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate

C43H43NO14 — CID 70595347

About [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate

[(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate (PubChem CID 70595347) has the molecular formula C43H43NO14 and a molecular weight of 797.81 g/mol. Its IUPAC name is [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate.

Molecular Properties

• Compound Name: [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate
• PubChem CID: 70595347
• Molecular Formula: C43H43NO14
• Molecular Weight: 797.81 g/mol
• Exact Mass: 797.27
• IUPAC Name: [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate
• SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OCOC(=O)C(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cccc1C3=O
• InChI: InChI=1S/C43H43NO14/c1-20-8-12-24(13-9-20)56-42(57-25-14-10-21(2)11-15-25)41(51)54-19-53-29-7-5-6-26-32(29)39(49)35-34(37(26)47)38(48)27-17-43(52,23(4)45)18-30(33(27)40(35)50)58-31-16-28(44)36(46)22(3)55-31/h5-15,22,28,30-31,36,42,46,48,50,52H,16-19,44H2,1-4H3/t22?,28?,30-,31?,36?,43-/m0/s1
• InChIKey: UHWXHOXUGWBTBB-KKKDBWOJSA-N
• XLogP: 4.00
• TPSA: 230.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.81
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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 [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate?

The IUPAC name of [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate (CID 70595347) is [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate.

What is the SMILES notation for [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate?

The canonical SMILES for [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OCOC(=O)C(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cccc1C3=O.

What is the InChIKey of [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate?

The InChIKey is UHWXHOXUGWBTBB-KKKDBWOJSA-N. The full InChI is InChI=1S/C43H43NO14/c1-20-8-12-24(13-9-20)56-42(57-25-14-10-21(2)11-15-25)41(51)54-19-53-29-7-5-6-26-32(29)39(49)35-34(37(26)47)38(48)27-17-43(52,23(4)45)18-30(33(27)40(35)50)58-31-16-28(44)36(46)22(3)55-31/h5-15,22,28,30-31,36,42,46,48,50,52H,16-19,44H2,1-4H3/t22?,28?,30-,31?,36?,43-/m0/s1.

What are the key properties of [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate?

[(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate has a molecular weight of 797.81 g/mol, XLogP of 4.00, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,8,11-trihydroxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl 2,2-bis(4-methylphenoxy)acetate is sourced from PubChem (CID 70595347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).