(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C46H69N3O11 — CID 170015324

About (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 170015324) has the molecular formula C46H69N3O11 and a molecular weight of 840.07 g/mol. Its IUPAC name is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 170015324
• Molecular Formula: C46H69N3O11
• Molecular Weight: 840.07 g/mol
• Exact Mass: 839.49
• IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: CCCCCCCCCCCCCCCCCCOCN/N=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C46H69N3O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-58-28-48-49-35(27-50)46(56)25-31-38(34(26-46)60-36-24-32(47)41(51)29(2)59-36)45(55)40-39(43(31)53)42(52)30-21-20-22-33(57-3)37(30)44(40)54/h20-22,29,32,34,36,41,48,50-51,53,55-56H,4-19,23-28,47H2,1-3H3/b49-35+/t29-,32-,34-,36-,41+,46-/m0/s1
• InChIKey: OXJIMXLPIBHZIS-JGDVNITRSA-N
• XLogP: 6.61
• TPSA: 222.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	840.07
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 170015324) is (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is CCCCCCCCCCCCCCCCCCOCN/N=C(\CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is OXJIMXLPIBHZIS-JGDVNITRSA-N. The full InChI is InChI=1S/C46H69N3O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-58-28-48-49-35(27-50)46(56)25-31-38(34(26-46)60-36-24-32(47)41(51)29(2)59-36)45(55)40-39(43(31)53)42(52)30-21-20-22-33(57-3)37(30)44(40)54/h20-22,29,32,34,36,41,48,50-51,53,55-56H,4-19,23-28,47H2,1-3H3/b49-35+/t29-,32-,34-,36-,41+,46-/m0/s1.

What are the key properties of (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 840.07 g/mol, XLogP of 6.61, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-C-(hydroxymethyl)-N-(octadecoxymethylamino)carbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 170015324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).