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

C33H38N2O12 — CID 86291107

IUPAC(7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(NCCO)cccc3C5=O)C[C@@H]12
InChIInChI=1S/C33H38N2O12/c1-14-30-19(35-8-10-44-32(43-3)31(35)47-30)11-21(45-14)46-20-13-33(42,15(2)37)12-17-23(20)29(41)25-24(27(17)39)26(38)16-5-4-6-18(34-7-9-36)22(16)28(25)40/h4-6,14,19-21,30-32,34,36,39,41-42H,7-13H2,1-3H3/t14-,19-,20-,21-,30+,31+,32-,33-/m0/s1
InChIKeyVLIAZOAXFBJFLT-UAFHFDMWSA-N
MW654.67 g/mol
LogP1.13
Rot. Bonds7

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

(7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 86291107) has the molecular formula C33H38N2O12 and a molecular weight of 654.67 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID86291107
Molecular FormulaC33H38N2O12
Molecular Weight654.67 g/mol
Exact Mass654.24
IUPAC Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(NCCO)cccc3C5=O)C[C@@H]12
InChIInChI=1S/C33H38N2O12/c1-14-30-19(35-8-10-44-32(43-3)31(35)47-30)11-21(45-14)46-20-13-33(42,15(2)37)12-17-23(20)29(41)25-24(27(17)39)26(38)16-5-4-6-18(34-7-9-36)22(16)28(25)40/h4-6,14,19-21,30-32,34,36,39,41-42H,7-13H2,1-3H3/t14-,19-,20-,21-,30+,31+,32-,33-/m0/s1
InChIKeyVLIAZOAXFBJFLT-UAFHFDMWSA-N
XLogP1.13
TPSA193.55 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione (CID 86291107) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione is CO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H]3C[C@](O)(C(C)=O)Cc4c(O)c5c(c(O)c43)C(=O)c3c(NCCO)cccc3C5=O)C[C@@H]12.
What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is VLIAZOAXFBJFLT-UAFHFDMWSA-N. The full InChI is InChI=1S/C33H38N2O12/c1-14-30-19(35-8-10-44-32(43-3)31(35)47-30)11-21(45-14)46-20-13-33(42,15(2)37)12-17-23(20)29(41)25-24(27(17)39)26(38)16-5-4-6-18(34-7-9-36)22(16)28(25)40/h4-6,14,19-21,30-32,34,36,39,41-42H,7-13H2,1-3H3/t14-,19-,20-,21-,30+,31+,32-,33-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 654.67 g/mol, XLogP of 1.13, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-4-(2-hydroxyethylamino)-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 86291107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).