[(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

C43H44ClNO14S2 — CID 70595502

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-bis(4-methylsulfanylphenoxy)acetate;hydrochloride
SMILESCSc1ccc(OC(Oc2ccc(SC)cc2)C(=O)OCOc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)C[C@@](O)(C(C)=O)C[C@@H]4OC2CC(N)C(O)C(C)O2)cc1.Cl
InChIInChI=1S/C43H43NO14S2.ClH/c1-20-36(46)28(44)16-31(55-20)58-30-18-43(52,21(2)45)17-27-33(30)40(50)35-34(38(27)48)37(47)26-6-5-7-29(32(26)39(35)49)53-19-54-41(51)42(56-22-8-12-24(59-3)13-9-22)57-23-10-14-25(60-4)15-11-23;/h5-15,20,28,30-31,36,42,46,48,50,52H,16-19,44H2,1-4H3;1H/t20?,28?,30-,31?,36?,43-;/m0./s1
InChIKeyPBMVLSJWNILTCH-YPQONZALSA-N
MW898.40 g/mol
LogP5.25
Rot. Bonds13

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-methylsulfanylphenoxy)acetate;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-bis(4-methylsulfanylphenoxy)acetate;hydrochloride (PubChem CID 70595502) has the molecular formula C43H44ClNO14S2 and a molecular weight of 898.40 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-methylsulfanylphenoxy)acetate;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-bis(4-methylsulfanylphenoxy)acetate;hydrochloride
PubChem CID70595502
Molecular FormulaC43H44ClNO14S2
Molecular Weight898.40 g/mol
Exact Mass897.19
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-methylsulfanylphenoxy)acetate;hydrochloride
SMILESCSc1ccc(OC(Oc2ccc(SC)cc2)C(=O)OCOc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)C[C@@](O)(C(C)=O)C[C@@H]4OC2CC(N)C(O)C(C)O2)cc1.Cl
InChIInChI=1S/C43H43NO14S2.ClH/c1-20-36(46)28(44)16-31(55-20)58-30-18-43(52,21(2)45)17-27-33(30)40(50)35-34(38(27)48)37(47)26-6-5-7-29(32(26)39(35)49)53-19-54-41(51)42(56-22-8-12-24(59-3)13-9-22)57-23-10-14-25(60-4)15-11-23;/h5-15,20,28,30-31,36,42,46,48,50,52H,16-19,44H2,1-4H3;1H/t20?,28?,30-,31?,36?,43-;/m0./s1
InChIKeyPBMVLSJWNILTCH-YPQONZALSA-N
XLogP5.25
TPSA230.60 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.40
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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-bis(4-methylsulfanylphenoxy)acetate;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-diethoxyacetate;hydrochloride
CID 70594742
[(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,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
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
(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
(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,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
bis((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);hydrochloride
CID 87815174

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-methylsulfanylphenoxy)acetate;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-bis(4-methylsulfanylphenoxy)acetate;hydrochloride (CID 70595502) 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-methylsulfanylphenoxy)acetate;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-bis(4-methylsulfanylphenoxy)acetate;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-bis(4-methylsulfanylphenoxy)acetate;hydrochloride is CSc1ccc(OC(Oc2ccc(SC)cc2)C(=O)OCOc2cccc3c2C(=O)c2c(O)c4c(c(O)c2C3=O)C[C@@](O)(C(C)=O)C[C@@H]4OC2CC(N)C(O)C(C)O2)cc1.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-bis(4-methylsulfanylphenoxy)acetate;hydrochloride?
The InChIKey is PBMVLSJWNILTCH-YPQONZALSA-N. The full InChI is InChI=1S/C43H43NO14S2.ClH/c1-20-36(46)28(44)16-31(55-20)58-30-18-43(52,21(2)45)17-27-33(30)40(50)35-34(38(27)48)37(47)26-6-5-7-29(32(26)39(35)49)53-19-54-41(51)42(56-22-8-12-24(59-3)13-9-22)57-23-10-14-25(60-4)15-11-23;/h5-15,20,28,30-31,36,42,46,48,50,52H,16-19,44H2,1-4H3;1H/t20?,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-methylsulfanylphenoxy)acetate;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-bis(4-methylsulfanylphenoxy)acetate;hydrochloride has a molecular weight of 898.40 g/mol, XLogP of 5.25, 13 rotatable bonds, 5 hydrogen bond donors, and 17 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-methylsulfanylphenoxy)acetate;hydrochloride is sourced from PubChem (CID 70595502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).