(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

C35H41NO12 — CID 130316640

About (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

(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 (PubChem CID 130316640) has the molecular formula C35H41NO12 and a molecular weight of 667.71 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 130316640
• Molecular Formula: C35H41NO12
• Molecular Weight: 667.71 g/mol
• Exact Mass: 667.26
• IUPAC Name: (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
• SMILES: CCC(C)C(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C35H41NO12/c1-6-15(2)32(41)35(42)13-18-24(30(40)26-25(28(18)38)27(37)17-8-7-9-20(43-4)23(17)29(26)39)21(14-35)47-22-12-19-31(16(3)46-22)48-33-34(44-5)45-11-10-36(19)33/h7-9,15-16,19,21-22,31,33-34,38,40,42H,6,10-14H2,1-5H3/t15?,16-,19-,21-,22-,31+,33+,34-,35-/m0/s1
• InChIKey: MBFCPYYPZJQGLE-FXSDZAOJSA-N
• XLogP: 2.77
• TPSA: 170.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC(C)C(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]4[C@H](O[C@@H]5[C@@H](OC)OCCN54)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of (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?

The InChIKey is MBFCPYYPZJQGLE-FXSDZAOJSA-N. The full InChI is InChI=1S/C35H41NO12/c1-6-15(2)32(41)35(42)13-18-24(30(40)26-25(28(18)38)27(37)17-8-7-9-20(43-4)23(17)29(26)39)21(14-35)47-22-12-19-31(16(3)46-22)48-33-34(44-5)45-11-10-36(19)33/h7-9,15-16,19,21-22,31,33-34,38,40,42H,6,10-14H2,1-5H3/t15?,16-,19-,21-,22-,31+,33+,34-,35-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 667.71 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 130316640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).