(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid

C41H46N2O19 — CID 3036884

IUPAC(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](CO)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
InChIInChI=1S/C41H46N2O19/c1-12-6-18-25(32(51)22(12)38(55)42-19(10-44)39(56)57)24-16(9-17-26(33(24)52)29(48)15-7-14(58-5)8-20(45)23(15)28(17)47)30(49)36(18)61-41-35(54)37(27(43(3)4)13(2)60-41)62-40-34(53)31(50)21(46)11-59-40/h6-9,13,19,21,27,30-31,34-37,40-41,44-46,49-54H,10-11H2,1-5H3,(H,42,55)(H,56,57)/t13-,19-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1
InChIKeyUZMZCRAPEXDPLT-JYBFNPKBSA-N
MW870.81 g/mol
LogP-1.30
Rot. Bonds10

About (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid

(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid (PubChem CID 3036884) has the molecular formula C41H46N2O19 and a molecular weight of 870.81 g/mol. Its IUPAC name is (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid
PubChem CID3036884
Molecular FormulaC41H46N2O19
Molecular Weight870.81 g/mol
Exact Mass870.27
IUPAC Name(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](CO)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
InChIInChI=1S/C41H46N2O19/c1-12-6-18-25(32(51)22(12)38(55)42-19(10-44)39(56)57)24-16(9-17-26(33(24)52)29(48)15-7-14(58-5)8-20(45)23(15)28(17)47)30(49)36(18)61-41-35(54)37(27(43(3)4)13(2)60-41)62-40-34(53)31(50)21(46)11-59-40/h6-9,13,19,21,27,30-31,34-37,40-41,44-46,49-54H,10-11H2,1-5H3,(H,42,55)(H,56,57)/t13-,19-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1
InChIKeyUZMZCRAPEXDPLT-JYBFNPKBSA-N
XLogP-1.30
TPSA332.00 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.81
LogP ≤ 5-1.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid (CID 3036884) is (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid is COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](CO)C(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](N(C)C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O.
What is the InChIKey of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid?
The InChIKey is UZMZCRAPEXDPLT-JYBFNPKBSA-N. The full InChI is InChI=1S/C41H46N2O19/c1-12-6-18-25(32(51)22(12)38(55)42-19(10-44)39(56)57)24-16(9-17-26(33(24)52)29(48)15-7-14(58-5)8-20(45)23(15)28(17)47)30(49)36(18)61-41-35(54)37(27(43(3)4)13(2)60-41)62-40-34(53)31(50)21(46)11-59-40/h6-9,13,19,21,27,30-31,34-37,40-41,44-46,49-54H,10-11H2,1-5H3,(H,42,55)(H,56,57)/t13-,19-,21-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1.
What are the key properties of (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid?
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid has a molecular weight of 870.81 g/mol, XLogP of -1.30, 10 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-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]-3-hydroxypropanoic acid is sourced from PubChem (CID 3036884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).