(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride

C31H39ClN2O11 — CID 135502346

IUPAC(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride
SMILESCl.[H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](OC1CC(N2CCOCC2)C(O)C(C)O1)C[C@](O)(C(O)CO)C3
InChIInChI=1S/C31H38N2O11.ClH/c1-14-27(36)17(33-6-8-42-9-7-33)10-21(43-14)44-19-12-31(40,20(35)13-34)11-16-23(19)30(39)24-25(29(16)38)28(37)15-4-3-5-18(41-2)22(15)26(24)32;/h3-5,14,17,19-21,27,32,34-36,38-40H,6-13H2,1-2H3;1H/b32-26+;/t14?,17?,19-,20?,21?,27?,31-;/m0./s1
InChIKeyLKSWYPNHRHHJLO-CEEDRSBZSA-N
MW651.11 g/mol
LogP0.77
Rot. Bonds6

About (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride

(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride (PubChem CID 135502346) has the molecular formula C31H39ClN2O11 and a molecular weight of 651.11 g/mol. Its IUPAC name is (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride.

Molecular Properties

Compound Name(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride
PubChem CID135502346
Molecular FormulaC31H39ClN2O11
Molecular Weight651.11 g/mol
Exact Mass650.22
IUPAC Name(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride
SMILESCl.[H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](OC1CC(N2CCOCC2)C(O)C(C)O1)C[C@](O)(C(O)CO)C3
InChIInChI=1S/C31H38N2O11.ClH/c1-14-27(36)17(33-6-8-42-9-7-33)10-21(43-14)44-19-12-31(40,20(35)13-34)11-16-23(19)30(39)24-25(29(16)38)28(37)15-4-3-5-18(41-2)22(15)26(24)32;/h3-5,14,17,19-21,27,32,34-36,38-40H,6-13H2,1-2H3;1H/b32-26+;/t14?,17?,19-,20?,21?,27?,31-;/m0./s1
InChIKeyLKSWYPNHRHHJLO-CEEDRSBZSA-N
XLogP0.77
TPSA202.46 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 50.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
CID 135502347
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-(1,2-dihydroxyethyl)-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10256868
(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-8-(2-hydroxyethyl)-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride
CID 135446068
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-piperidin-1-yloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 54612226
4-fluoro-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 123913135
(8S,10R)-8-acetyl-10-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
CID 136811098
(7R,9S)-7-[(2S,4S,5R,6R)-4-(decylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(1R)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 96582448
9-(1,2-dihydroxyethyl)-7-(3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 73087930
(7S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166149921
CID 177209438
CID 177209438
(7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1R)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 94865110
(7S)-9-acetyl-6,9,11-trihydroxy-7-[(4R)-5-hydroxy-6-methyl-4-(morpholin-4-ylmethylideneamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25008734

Frequently Asked Questions

What is the IUPAC name of (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride?
The IUPAC name of (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride (CID 135502346) is (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride.
What is the SMILES notation for (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride?
The canonical SMILES for (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride is Cl.[H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)[C@@H](OC1CC(N2CCOCC2)C(O)C(C)O1)C[C@](O)(C(O)CO)C3.
What is the InChIKey of (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride?
The InChIKey is LKSWYPNHRHHJLO-CEEDRSBZSA-N. The full InChI is InChI=1S/C31H38N2O11.ClH/c1-14-27(36)17(33-6-8-42-9-7-33)10-21(43-14)44-19-12-31(40,20(35)13-34)11-16-23(19)30(39)24-25(29(16)38)28(37)15-4-3-5-18(41-2)22(15)26(24)32;/h3-5,14,17,19-21,27,32,34-36,38-40H,6-13H2,1-2H3;1H/b32-26+;/t14?,17?,19-,20?,21?,27?,31-;/m0./s1.
What are the key properties of (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride?
(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride has a molecular weight of 651.11 g/mol, XLogP of 0.77, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S)-8-(1,2-dihydroxyethyl)-6,8,11-trihydroxy-10-(5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl)oxy-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one;hydrochloride is sourced from PubChem (CID 135502346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).