methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C40H45NO20 — CID 123598556

IUPACmethyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CO)C4=O
InChIInChI=1S/C40H45NO20/c1-12-6-14-7-21(45)40(58-5)35(53)24-16(34(52)39(40,55)25(14)29(49)22(12)37(54)57-4)8-15-23(28(24)48)19(44)9-18(26(15)46)41-36-17(10-42)33(32(56-3)13(2)59-36)61-38-31(51)30(50)27(47)20(11-43)60-38/h6,8,13,17,20-21,27,30-33,36,38,42-43,45,47-51,55H,7,9-11H2,1-5H3/t13-,17+,20+,21+,27+,30-,31+,32-,33-,36-,38-,39-,40+/m0/s1
InChIKeyZYWKMYFAKCHCBT-IFOBIXFZSA-N
MW859.79 g/mol
LogP-2.47
Rot. Bonds8

About methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 123598556) has the molecular formula C40H45NO20 and a molecular weight of 859.79 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
PubChem CID123598556
Molecular FormulaC40H45NO20
Molecular Weight859.79 g/mol
Exact Mass859.25
IUPAC Namemethyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CO)C4=O
InChIInChI=1S/C40H45NO20/c1-12-6-14-7-21(45)40(58-5)35(53)24-16(34(52)39(40,55)25(14)29(49)22(12)37(54)57-4)8-15-23(28(24)48)19(44)9-18(26(15)46)41-36-17(10-42)33(32(56-3)13(2)59-36)61-38-31(51)30(50)27(47)20(11-43)60-38/h6,8,13,17,20-21,27,30-33,36,38,42-43,45,47-51,55H,7,9-11H2,1-5H3/t13-,17+,20+,21+,27+,30-,31+,32-,33-,36-,38-,39-,40+/m0/s1
InChIKeyZYWKMYFAKCHCBT-IFOBIXFZSA-N
XLogP-2.47
TPSA335.16 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.79
LogP ≤ 5-2.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate with MolForge

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Related Compounds

methyl 11-[3,5-dimethoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-1,6,8-trihydroxy-14a-methoxy-3,6a-dimethyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123989638
2-methylpropyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123838542
methyl (6R,6aS,14aR)-6,8,14a-trihydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-1-[(4-hydroxyphenyl)methoxy]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123991010
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(pyrrolidine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone
CID 123785035
methyl (6R,6aS,14aR)-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123429074
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]imino-6a-methoxy-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide
CID 123383239
methyl (6R,6aS,14aR)-11-[(2S,3R,5R,6S)-4-(2-aminoethoxyimino)-3,5-dimethoxy-6-methyloxan-2-yl]imino-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123342769
methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-9-nitroso-7,12,14-trioxo-5,6,9,10-tetrahydrobenzo[a]tetracene-2-carboxylate
CID 123921200
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-N-[(4-methoxyphenyl)methyl]-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxamide
CID 123716616
methyl (6R,6aS,14aR)-12-ethyl-1,6,8,12,14a-pentahydroxy-11-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123439960
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]imino-6a-methoxy-3-methyl-2-(4-phenylpiperazine-1-carbonyl)-5,6-dihydrobenzo[a]tetracene-7,9,12,14-tetrone
CID 123489049
methyl (6R,6aS,14aR)-4-bromo-1,6,8,14a-tetrahydroxy-11-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
CID 123936205

Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The IUPAC name of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 123598556) is methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.
What is the SMILES notation for methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The canonical SMILES for methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)CC(=N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CO)C4=O.
What is the InChIKey of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The InChIKey is ZYWKMYFAKCHCBT-IFOBIXFZSA-N. The full InChI is InChI=1S/C40H45NO20/c1-12-6-14-7-21(45)40(58-5)35(53)24-16(34(52)39(40,55)25(14)29(49)22(12)37(54)57-4)8-15-23(28(24)48)19(44)9-18(26(15)46)41-36-17(10-42)33(32(56-3)13(2)59-36)61-38-31(51)30(50)27(47)20(11-43)60-38/h6,8,13,17,20-21,27,30-33,36,38,42-43,45,47-51,55H,7,9-11H2,1-5H3/t13-,17+,20+,21+,27+,30-,31+,32-,33-,36-,38-,39-,40+/m0/s1.
What are the key properties of methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 859.79 g/mol, XLogP of -2.47, 8 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[(2S,3R,4S,5S,6S)-3-(hydroxymethyl)-5-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]imino-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 123598556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).