(7S,9S)-9-acetyl-6,9,11-trihydroxy-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

C31H33NO11 — CID 67953028

IUPAC(7S,9S)-9-acetyl-6,9,11-trihydroxy-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)c3ccccc3C5=O)C[C@@H]12
InChIInChI=1S/C31H33NO11/c1-13-28-18(32-8-9-40-30(39-3)29(32)43-28)10-20(41-13)42-19-12-31(38,14(2)33)11-17-21(19)27(37)23-22(26(17)36)24(34)15-6-4-5-7-16(15)25(23)35/h4-7,13,18-20,28-30,36-38H,8-12H2,1-3H3/t13-,18-,19-,20-,28+,29+,30-,31-/m0/s1
InChIKeyFKZPSLRNQXLWAO-LVUCTHSUSA-N
MW595.60 g/mol
LogP1.73
Rot. Bonds4

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-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-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 67953028) has the molecular formula C31H33NO11 and a molecular weight of 595.60 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-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-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 CID67953028
Molecular FormulaC31H33NO11
Molecular Weight595.60 g/mol
Exact Mass595.21
IUPAC Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-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)c3ccccc3C5=O)C[C@@H]12
InChIInChI=1S/C31H33NO11/c1-13-28-18(32-8-9-40-30(39-3)29(32)43-28)10-20(41-13)42-19-12-31(38,14(2)33)11-17-21(19)27(37)23-22(26(17)36)24(34)15-6-4-5-7-16(15)25(23)35/h4-7,13,18-20,28-30,36-38H,8-12H2,1-3H3/t13-,18-,19-,20-,28+,29+,30-,31-/m0/s1
InChIKeyFKZPSLRNQXLWAO-LVUCTHSUSA-N
XLogP1.73
TPSA161.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.60
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (7S,9S)-9-acetyl-6,9,11-trihydroxy-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 with MolForge

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Related Compounds

(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
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,6S,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 163254103
(7S,9S)-6,9,11-trihydroxy-4-methoxy-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]-9-propanoyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 58203589
(7S,9S)-6,9,11-trihydroxy-4-methoxy-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]-9-(2-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 130316640
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[[(4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-9-(2-methylbutanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134368797
6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one
CID 177209511
(2S,4S)-N-(3-aminocyclobutyl)-2,5,12-trihydroxy-7-methoxy-4-[[(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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171538641
(7S,9S)-6,9,11-trihydroxy-4-methoxy-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]-9-(2-methylpentanoyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 134253804
(2S,4S)-N-(2-aminocyclopropyl)-2,5,12-trihydroxy-7-methoxy-4-[[(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]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 171538618
9-acetyl-4-amino-6,9,11-trihydroxy-7-[(10-methoxy-6-methyl-5,8,12-trioxa-1-azatricyclo[7.5.0.02,7]tetradecan-4-yl)oxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 145076370
2,5,12-trihydroxy-7-methoxy-4-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-6,11-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170725138
(7S,9S)-6,9,11-trihydroxy-4-methoxy-9-(2-methoxyethanimidoyl)-7-[[(2S,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 155401873

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-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-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 67953028) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-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-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-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)c3ccccc3C5=O)C[C@@H]12.
What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-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 FKZPSLRNQXLWAO-LVUCTHSUSA-N. The full InChI is InChI=1S/C31H33NO11/c1-13-28-18(32-8-9-40-30(39-3)29(32)43-28)10-20(41-13)42-19-12-31(38,14(2)33)11-17-21(19)27(37)23-22(26(17)36)24(34)15-6-4-5-7-16(15)25(23)35/h4-7,13,18-20,28-30,36-38H,8-12H2,1-3H3/t13-,18-,19-,20-,28+,29+,30-,31-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-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-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 595.60 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-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 67953028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).