(2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

C41H46N2O23S — CID 139588898

IUPAC(2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2c3cc(C)c(C(=O)N[C@H](CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@H]2O)O[C@@H]1C
InChIInChI=1S/C41H46N2O23S/c1-11-5-17-24(31(51)21(11)38(55)43-18(9-44)39(56)57)23-15(8-16-25(32(23)52)28(48)14-6-13(61-4)7-19(46)22(14)27(16)47)29(49)35(17)64-40-33(53)36(26(42-3)12(2)62-40)65-41-34(54)37(66-67(58,59)60)30(50)20(10-45)63-41/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-54H,9-10H2,1-4H3,(H,43,55)(H,56,57)(H,58,59,60)/t12-,18-,20-,26+,29-,30-,33-,34-,35-,36+,37+,40+,41+/m1/s1
InChIKeyNXBPDHXFSCZHOH-QWTDOIRKSA-N
MW966.88 g/mol
LogP-2.45
Rot. Bonds13

About (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 139588898) has the molecular formula C41H46N2O23S and a molecular weight of 966.88 g/mol. Its IUPAC name is (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID139588898
Molecular FormulaC41H46N2O23S
Molecular Weight966.88 g/mol
Exact Mass966.22
IUPAC Name(2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESCN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2c3cc(C)c(C(=O)N[C@H](CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@H]2O)O[C@@H]1C
InChIInChI=1S/C41H46N2O23S/c1-11-5-17-24(31(51)21(11)38(55)43-18(9-44)39(56)57)23-15(8-16-25(32(23)52)28(48)14-6-13(61-4)7-19(46)22(14)27(16)47)29(49)35(17)64-40-33(53)36(26(42-3)12(2)62-40)65-41-34(54)37(66-67(58,59)60)30(50)20(10-45)63-41/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-54H,9-10H2,1-4H3,(H,43,55)(H,56,57)(H,58,59,60)/t12-,18-,20-,26+,29-,30-,33-,34-,35-,36+,37+,40+,41+/m1/s1
InChIKeyNXBPDHXFSCZHOH-QWTDOIRKSA-N
XLogP-2.45
TPSA404.39 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.88
LogP ≤ 5-2.45
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid 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

(2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 139588899
(2R)-2-[[(5R,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 139588900
methyl 2-[[5-[4-[3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate
CID 21146110
(2S)-2-[[(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 10102264
(2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(S)-carboxy(carboxymethoxy)methoxy]-5-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 11714875
2-[[5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 163055332
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
CID 14802258
[(1S)-1-[[(5S,6S)-5-[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-2-hydroxyethyl] formate
CID 153471558
(2R)-2-[[(5S,6S)-4-bromo-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 5480378
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[[(2S)-2-aminopropanoyl]-methylamino]-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 10079456
2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 21146355
(2R)-3-amino-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
CID 10463670

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 139588898) is (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid is CN[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2c3cc(C)c(C(=O)N[C@H](CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@H]2O)O[C@@H]1C.
What is the InChIKey of (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is NXBPDHXFSCZHOH-QWTDOIRKSA-N. The full InChI is InChI=1S/C41H46N2O23S/c1-11-5-17-24(31(51)21(11)38(55)43-18(9-44)39(56)57)23-15(8-16-25(32(23)52)28(48)14-6-13(61-4)7-19(46)22(14)27(16)47)29(49)35(17)64-40-33(53)36(26(42-3)12(2)62-40)65-41-34(54)37(66-67(58,59)60)30(50)20(10-45)63-41/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-54H,9-10H2,1-4H3,(H,43,55)(H,56,57)(H,58,59,60)/t12-,18-,20-,26+,29-,30-,33-,34-,35-,36+,37+,40+,41+/m1/s1.
What are the key properties of (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 966.88 g/mol, XLogP of -2.45, 13 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 139588898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).