11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

C34H34N2O15 — CID 87277063

IUPAC11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCO/N=C1/[C@@H](OC)[C@H](C)O[C@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2=O)[C@@H]1OC
InChIInChI=1S/C34H34N2O15/c1-11-7-13-8-18(38)34(49-5)30(43)21-15(29(42)33(34,46)22(13)26(41)19(11)32(44)45)9-14-20(25(21)40)17(37)10-16(24(14)39)35-31-28(48-4)23(36-50-6)27(47-3)12(2)51-31/h7,9-10,12,18,27-28,31,35,38,40-41,46H,8H2,1-6H3,(H,44,45)/b36-23-/t12-,18?,27-,28+,31-,33?,34?/m0/s1
InChIKeyWHTGRMURVGCCML-WFHLBMIFSA-N
MW710.65 g/mol
LogP0.30
Rot. Bonds7

About 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 87277063) has the molecular formula C34H34N2O15 and a molecular weight of 710.65 g/mol. Its IUPAC name is 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

Compound Name11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
PubChem CID87277063
Molecular FormulaC34H34N2O15
Molecular Weight710.65 g/mol
Exact Mass710.20
IUPAC Name11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCO/N=C1/[C@@H](OC)[C@H](C)O[C@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2=O)[C@@H]1OC
InChIInChI=1S/C34H34N2O15/c1-11-7-13-8-18(38)34(49-5)30(43)21-15(29(42)33(34,46)22(13)26(41)19(11)32(44)45)9-14-20(25(21)40)17(37)10-16(24(14)39)35-31-28(48-4)23(36-50-6)27(47-3)12(2)51-31/h7,9-10,12,18,27-28,31,35,38,40-41,46H,8H2,1-6H3,(H,44,45)/b36-23-/t12-,18?,27-,28+,31-,33?,34?/m0/s1
InChIKeyWHTGRMURVGCCML-WFHLBMIFSA-N
XLogP0.30
TPSA257.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.65
LogP ≤ 50.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The IUPAC name of 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 87277063) is 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.
What is the SMILES notation for 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The canonical SMILES for 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is CO/N=C1/[C@@H](OC)[C@H](C)O[C@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2=O)[C@@H]1OC.
What is the InChIKey of 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The InChIKey is WHTGRMURVGCCML-WFHLBMIFSA-N. The full InChI is InChI=1S/C34H34N2O15/c1-11-7-13-8-18(38)34(49-5)30(43)21-15(29(42)33(34,46)22(13)26(41)19(11)32(44)45)9-14-20(25(21)40)17(37)10-16(24(14)39)35-31-28(48-4)23(36-50-6)27(47-3)12(2)51-31/h7,9-10,12,18,27-28,31,35,38,40-41,46H,8H2,1-6H3,(H,44,45)/b36-23-/t12-,18?,27-,28+,31-,33?,34?/m0/s1.
What are the key properties of 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid has a molecular weight of 710.65 g/mol, XLogP of 0.30, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S,3R,4Z,5R,6S)-3,5-dimethoxy-4-methoxyimino-6-methyloxan-2-yl]amino]-1,6,8,14a-tetrahydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 87277063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).