[(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 dimethyl phosphate;hydrochloride

C29H35ClNO14P — CID 70582857

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 dimethyl phosphate;hydrochloride

[(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 dimethyl phosphate;hydrochloride (PubChem CID 70582857) has the molecular formula C29H35ClNO14P and a molecular weight of 688.02 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 dimethyl phosphate;hydrochloride.

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 dimethyl phosphate;hydrochloride
• PubChem CID: 70582857
• Molecular Formula: C29H35ClNO14P
• Molecular Weight: 688.02 g/mol
• Exact Mass: 687.15
• 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 dimethyl phosphate;hydrochloride
• SMILES: COP(=O)(OC)OCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl
• InChI: InChI=1S/C29H34NO14P.ClH/c1-12-24(32)16(30)8-19(43-12)44-18-10-29(37,13(2)31)9-15-21(18)28(36)23-22(26(15)34)25(33)14-6-5-7-17(20(14)27(23)35)41-11-42-45(38,39-3)40-4;/h5-7,12,16,18-19,24,32,34,36-37H,8-11,30H2,1-4H3;1H/t12?,16?,18-,19?,24?,29-;/m0./s1
• InChIKey: LZLKUVJCUMAKGR-MUUKTGSOSA-N
• XLogP: 2.20
• TPSA: 230.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.02
LogP ≤ 5	2.20
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'}, {'alert_name': 'phosphor', '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 dimethyl phosphate;hydrochloride?

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 dimethyl phosphate;hydrochloride (CID 70582857) 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 dimethyl phosphate;hydrochloride.

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 dimethyl phosphate;hydrochloride?

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 dimethyl phosphate;hydrochloride is COP(=O)(OC)OCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(N)C(O)C(C)O1.Cl.

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 dimethyl phosphate;hydrochloride?

The InChIKey is LZLKUVJCUMAKGR-MUUKTGSOSA-N. The full InChI is InChI=1S/C29H34NO14P.ClH/c1-12-24(32)16(30)8-19(43-12)44-18-10-29(37,13(2)31)9-15-21(18)28(36)23-22(26(15)34)25(33)14-6-5-7-17(20(14)27(23)35)41-11-42-45(38,39-3)40-4;/h5-7,12,16,18-19,24,32,34,36-37H,8-11,30H2,1-4H3;1H/t12?,16?,18-,19?,24?,29-;/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 dimethyl phosphate;hydrochloride?

[(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 dimethyl phosphate;hydrochloride has a molecular weight of 688.02 g/mol, XLogP of 2.20, 9 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 dimethyl phosphate;hydrochloride is sourced from PubChem (CID 70582857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).