(7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione

C36H43N3O12 — CID 171538495

About (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 171538495) has the molecular formula C36H43N3O12 and a molecular weight of 709.75 g/mol. Its IUPAC name is (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 171538495
• Molecular Formula: C36H43N3O12
• Molecular Weight: 709.75 g/mol
• Exact Mass: 709.28
• IUPAC Name: (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C1OC1NCC1CNC1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C36H43N3O12/c1-15-31-19(39-7-8-47-35(46-3)34(39)50-31)9-22(48-15)49-21-11-36(44,32-33(51-32)38-14-16-12-37-13-16)10-18-24(21)30(43)26-25(28(18)41)27(40)17-5-4-6-20(45-2)23(17)29(26)42/h4-6,15-16,19,21-22,31-35,37-38,41,43-44H,7-14H2,1-3H3/t15-,19-,21-,22-,31+,32?,33?,34+,35-,36-/m0/s1
• InChIKey: HUMOVJKDKXBAPH-RFPBURKMSA-N
• XLogP: 0.68
• TPSA: 190.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.75
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione (CID 171538495) is (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C1OC1NCC1CNC1)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is HUMOVJKDKXBAPH-RFPBURKMSA-N. The full InChI is InChI=1S/C36H43N3O12/c1-15-31-19(39-7-8-47-35(46-3)34(39)50-31)9-22(48-15)49-21-11-36(44,32-33(51-32)38-14-16-12-37-13-16)10-18-24(21)30(43)26-25(28(18)41)27(40)17-5-4-6-20(45-2)23(17)29(26)42/h4-6,15-16,19,21-22,31-35,37-38,41,43-44H,7-14H2,1-3H3/t15-,19-,21-,22-,31+,32?,33?,34+,35-,36-/m0/s1.

What are the key properties of (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 709.75 g/mol, XLogP of 0.68, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-[3-(azetidin-3-ylmethylamino)oxiran-2-yl]-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]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 171538495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).