[(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-diethoxyacetate;hydrochloride

C33H40ClNO14 — CID 70594742

IUPAC[(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-diethoxyacetate;hydrochloride
SMILESCCOC(OCC)C(=O)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
InChIInChI=1S/C33H39NO14.ClH/c1-5-43-32(44-6-2)31(41)46-13-45-19-9-7-8-16-22(19)29(39)25-24(27(16)37)28(38)17-11-33(42,15(4)35)12-20(23(17)30(25)40)48-21-10-18(34)26(36)14(3)47-21;/h7-9,14,18,20-21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3;1H/t14?,18?,20-,21?,26?,33-;/m0./s1
InChIKeyAUUCFFZLBHQKBI-BOGJKYRYSA-N
MW710.13 g/mol
LogP1.72
Rot. Bonds11

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-diethoxyacetate;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 2,2-diethoxyacetate;hydrochloride (PubChem CID 70594742) has the molecular formula C33H40ClNO14 and a molecular weight of 710.13 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-diethoxyacetate;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 2,2-diethoxyacetate;hydrochloride
PubChem CID70594742
Molecular FormulaC33H40ClNO14
Molecular Weight710.13 g/mol
Exact Mass709.21
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-diethoxyacetate;hydrochloride
SMILESCCOC(OCC)C(=O)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
InChIInChI=1S/C33H39NO14.ClH/c1-5-43-32(44-6-2)31(41)46-13-45-19-9-7-8-16-22(19)29(39)25-24(27(16)37)28(38)17-11-33(42,15(4)35)12-20(23(17)30(25)40)48-21-10-18(34)26(36)14(3)47-21;/h7-9,14,18,20-21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3;1H/t14?,18?,20-,21?,26?,33-;/m0./s1
InChIKeyAUUCFFZLBHQKBI-BOGJKYRYSA-N
XLogP1.72
TPSA230.60 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.13
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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'}

Analyze [(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-diethoxyacetate;hydrochloride with MolForge

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Related Compounds

[(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
[(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-methylsulfanylphenoxy)acetate;hydrochloride
CID 70595502
[(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
(9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 176525761
(7S,9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 57339154
bis((7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione);dihydrochloride
CID 174921893
(7R,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134733719
(7S,9S)-9-acetyl-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134694623
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-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] 2,2-diethoxyacetate;hydrochloride
CID 21119277
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydron
CID 67939052
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;dihydrochloride
CID 23621257

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-diethoxyacetate;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 2,2-diethoxyacetate;hydrochloride (CID 70594742) 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-diethoxyacetate;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 2,2-diethoxyacetate;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 2,2-diethoxyacetate;hydrochloride is CCOC(OCC)C(=O)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 2,2-diethoxyacetate;hydrochloride?
The InChIKey is AUUCFFZLBHQKBI-BOGJKYRYSA-N. The full InChI is InChI=1S/C33H39NO14.ClH/c1-5-43-32(44-6-2)31(41)46-13-45-19-9-7-8-16-22(19)29(39)25-24(27(16)37)28(38)17-11-33(42,15(4)35)12-20(23(17)30(25)40)48-21-10-18(34)26(36)14(3)47-21;/h7-9,14,18,20-21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3;1H/t14?,18?,20-,21?,26?,33-;/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-diethoxyacetate;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 2,2-diethoxyacetate;hydrochloride has a molecular weight of 710.13 g/mol, XLogP of 1.72, 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-diethoxyacetate;hydrochloride is sourced from PubChem (CID 70594742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).