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56390-08-0

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Basic Information
CAS No.: 56390-08-0
Name: (8S-cis)-8-Acetyl-10-[(3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxynaphthacene-5,12-dione hydrochloride
Article Data: 4
Molecular Structure:
Molecular Structure of 56390-08-0 ((8S-cis)-8-Acetyl-10-[(3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxynaphthacene-5,12-dione hydrochloride)
Formula: C27H29NO10.HCl
Molecular Weight: 563.989
Synonyms: 4-epi-Daunomycin hydrochloride;(8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxynaphthacene-5,12-dione hydrochloride;5,12-Naphthacenedione, 8-acetyl-10-[(3-amino-2,3, 6-trideoxy-.alpha.-L-arabino-hexopyranosyl)oxy]-7,8,9, 10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, hydrochloride, (8S-cis)-;(8S,10S)-8-acetyl-10-(4-amino-5-hydroxy-6-methyl-oxan-2-yl)oxy-6,8,11-trihydroxy-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione hydrochloride;Replaced CAS registry number(s): 62414-04-4;4-＇Epirubicin hydrochloride;
EINECS: 260-144-7
Boiling Point: 770 °C at 760 mmHg
Flash Point: 419.5 °C
PSA: 185.84000
LogP: 2.53120
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Specification

The (8S-cis)-8-Acetyl-10-[(3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxynaphthacene-5,12-dione hydrochloride is an organic compound with the formula C27H29NO10.HCl. The IUPAC name of this chemical is (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 hydrochloride. With the CAS registry number 56390-08-0, it is also named as (1S,3S)-3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxyhexopyranoside hydrochloride (1:1).

Physical properties about (8S-cis)-8-Acetyl-10-[(3-amino-2,3,6-trideoxy-alpha-L-arabino-hexopyranosyl)oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxynaphthacene-5,12-dione hydrochloride are: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 1.45; (8)ACD/KOC (pH 7.4): 18.95; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 119.06 Å2; (13)Flash Point: 419.5 °C; (14)Enthalpy of Vaporization: 117.6 kJ/mol; (15)Boiling Point: 770 °C at 760 mmHg; (16)Vapour Pressure: 6.13E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C[C@@](O)(C(=O)C)C[C@@H]5OC4OC(C(O)C(N)C4)C
(2)InChI: InChI=1/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10?,14?,16-,17?,22?,27-;/m0./s1
(3)InChIKey: GUGHGUXZJWAIAS-CFCXLQPVBD
(4)Std. InChI: InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10?,14?,16-,17?,22?,27-;/m0./s1
(5)Std. InChIKey: GUGHGUXZJWAIAS-CFCXLQPVSA-N