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

C34H41NO14 — CID 14696452

IUPACmethyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C34H41NO14/c1-5-34(44)11-18(48-19-9-15(35)32(13(3)47-19)49-20-10-17(37)27(38)12(2)46-20)22-23(26(34)33(43)45-4)31(42)24-25(30(22)41)29(40)21-14(28(24)39)7-6-8-16(21)36/h6-8,12-13,15,17-20,26-27,32,36-38,41-42,44H,5,9-11,35H2,1-4H3/t12-,13-,15-,17-,18-,19-,20-,26-,27+,32+,34+/m0/s1
InChIKeyYKHJCRMPYWONTM-RRYXKZLTSA-N
MW687.70 g/mol
LogP1.14
Rot. Bonds6

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

methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 14696452) has the molecular formula C34H41NO14 and a molecular weight of 687.70 g/mol. Its IUPAC name is methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID14696452
Molecular FormulaC34H41NO14
Molecular Weight687.70 g/mol
Exact Mass687.25
IUPAC Namemethyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILESCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O
InChIInChI=1S/C34H41NO14/c1-5-34(44)11-18(48-19-9-15(35)32(13(3)47-19)49-20-10-17(37)27(38)12(2)46-20)22-23(26(34)33(43)45-4)31(42)24-25(30(22)41)29(40)21-14(28(24)39)7-6-8-16(21)36/h6-8,12-13,15,17-20,26-27,32,36-38,41-42,44H,5,9-11,35H2,1-4H3/t12-,13-,15-,17-,18-,19-,20-,26-,27+,32+,34+/m0/s1
InChIKeyYKHJCRMPYWONTM-RRYXKZLTSA-N
XLogP1.14
TPSA244.76 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 51.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (CID 14696452) is methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O.
What is the InChIKey of methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
The InChIKey is YKHJCRMPYWONTM-RRYXKZLTSA-N. The full InChI is InChI=1S/C34H41NO14/c1-5-34(44)11-18(48-19-9-15(35)32(13(3)47-19)49-20-10-17(37)27(38)12(2)46-20)22-23(26(34)33(43)45-4)31(42)24-25(30(22)41)29(40)21-14(28(24)39)7-6-8-16(21)36/h6-8,12-13,15,17-20,26-27,32,36-38,41-42,44H,5,9-11,35H2,1-4H3/t12-,13-,15-,17-,18-,19-,20-,26-,27+,32+,34+/m0/s1.
What are the key properties of methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate?
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 687.70 g/mol, XLogP of 1.14, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 14696452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).