(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

C33H38N2O12 — CID 155401873

About (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

(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 (PubChem CID 155401873) has the molecular formula C33H38N2O12 and a molecular weight of 654.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155401873
• Molecular Formula: C33H38N2O12
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.24
• IUPAC Name: (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
• SMILES: [H]/N=C(\COC)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[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/C33H38N2O12/c1-14-30-17(35-8-9-44-32(43-4)31(35)47-30)10-21(45-14)46-19-12-33(40,20(34)13-41-2)11-16-23(19)29(39)25-24(27(16)37)26(36)15-6-5-7-18(42-3)22(15)28(25)38/h5-7,14,17,19,21,30-32,34,37,39-40H,8-13H2,1-4H3/b34-20+/t14-,17-,19-,21?,30+,31+,32-,33-/m0/s1
• InChIKey: SWNPARGUJYAEPE-UZDXSUSBSA-N
• XLogP: 1.82
• TPSA: 186.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C(\COC)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2C[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-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?

The InChIKey is SWNPARGUJYAEPE-UZDXSUSBSA-N. The full InChI is InChI=1S/C33H38N2O12/c1-14-30-17(35-8-9-44-32(43-4)31(35)47-30)10-21(45-14)46-19-12-33(40,20(34)13-41-2)11-16-23(19)29(39)25-24(27(16)37)26(36)15-6-5-7-18(42-3)22(15)28(25)38/h5-7,14,17,19,21,30-32,34,37,39-40H,8-13H2,1-4H3/b34-20+/t14-,17-,19-,21?,30+,31+,32-,33-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 654.67 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155401873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).