(7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione

C33H37NO13 — CID 67953031

About (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 67953031) has the molecular formula C33H37NO13 and a molecular weight of 655.65 g/mol. Its IUPAC name is (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 67953031
• Molecular Formula: C33H37NO13
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.23
• IUPAC Name: (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(CO)cccc3C5=O)C[C@@H]12
• InChI: InChI=1S/C33H37NO13/c1-3-43-32-31-34(7-8-44-32)18-9-21(45-14(2)30(18)47-31)46-19-11-33(42,20(37)13-36)10-17-23(19)29(41)25-24(27(17)39)26(38)16-6-4-5-15(12-35)22(16)28(25)40/h4-6,14,18-19,21,30-32,35-36,39,41-42H,3,7-13H2,1-2H3/t14-,18-,19-,21-,30+,31+,32-,33-/m0/s1
• InChIKey: VUYYOLAIFDZODC-QKSUNABUSA-N
• XLogP: 0.59
• TPSA: 201.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione (CID 67953031) is (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione is CCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(CO)cccc3C5=O)C[C@@H]12.

What is the InChIKey of (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is VUYYOLAIFDZODC-QKSUNABUSA-N. The full InChI is InChI=1S/C33H37NO13/c1-3-43-32-31-34(7-8-44-32)18-9-21(45-14(2)30(18)47-31)46-19-11-33(42,20(37)13-36)10-17-23(19)29(41)25-24(27(17)39)26(38)16-6-4-5-15(12-35)22(16)28(25)40/h4-6,14,18-19,21,30-32,35-36,39,41-42H,3,7-13H2,1-2H3/t14-,18-,19-,21-,30+,31+,32-,33-/m0/s1.

What are the key properties of (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 655.65 g/mol, XLogP of 0.59, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[[(2S,4R,6S,7S,9R,10S)-10-ethoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-(hydroxymethyl)-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 67953031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).