methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride

C28H32ClNO11 — CID 90673587

IUPACmethyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O.Cl
InChIInChI=1S/C28H31NO11.ClH/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30;/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3;1H/t10-,12-,14-,15-,21-,22+,28+;/m0./s1
InChIKeyJDHVUIGMPFACDS-GVRFYZFESA-N
MW594.01 g/mol
LogP1.68
Rot. Bonds4

About methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride

methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride (PubChem CID 90673587) has the molecular formula C28H32ClNO11 and a molecular weight of 594.01 g/mol. Its IUPAC name is methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride
PubChem CID90673587
Molecular FormulaC28H32ClNO11
Molecular Weight594.01 g/mol
Exact Mass593.17
IUPAC Namemethyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O.Cl
InChIInChI=1S/C28H31NO11.ClH/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30;/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3;1H/t10-,12-,14-,15-,21-,22+,28+;/m0./s1
InChIKeyJDHVUIGMPFACDS-GVRFYZFESA-N
XLogP1.68
TPSA206.07 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.01
LogP ≤ 51.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Doxorubicin
CID 31703
Daunorubicin
CID 30323
Epirubicin
CID 41867
Valrubicin
CID 454216
Aclarubicin
CID 451415
Idarubicin
CID 42890
Doxorubicin Hydrochloride
CID 443939
Carubicin
CID 443831
Pirarubicin
CID 11296583
Daunorubicin Hydrochloride
CID 62770
Idarubicin Hydrochloride
CID 636362
Nogalamycin
CID 5289019

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride (CID 90673587) is methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride is CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O.Cl.
What is the InChIKey of methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride?
The InChIKey is JDHVUIGMPFACDS-GVRFYZFESA-N. The full InChI is InChI=1S/C28H31NO11.ClH/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30;/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3;1H/t10-,12-,14-,15-,21-,22+,28+;/m0./s1.
What are the key properties of methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride?
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride has a molecular weight of 594.01 g/mol, XLogP of 1.68, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride is sourced from PubChem (CID 90673587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).