(Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide

C45H63N3O11 — CID 46205397

About (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide

(Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide (PubChem CID 46205397) has the molecular formula C45H63N3O11 and a molecular weight of 822.01 g/mol. Its IUPAC name is (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide
• PubChem CID: 46205397
• Molecular Formula: C45H63N3O11
• Molecular Weight: 822.01 g/mol
• Exact Mass: 821.45
• IUPAC Name: (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N/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/C45H63N3O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(50)48-47-33(26-49)45(56)24-29-37(32(25-45)59-35-23-30(46)40(51)27(2)58-35)44(55)39-38(42(29)53)41(52)28-20-19-21-31(57-3)36(28)43(39)54/h11-12,19-21,27,30,32,35,40,49,51,53,55-56H,4-10,13-18,22-26,46H2,1-3H3,(H,48,50)/b12-11-,47-33+/t27-,30-,32-,35-,40+,45-/m0/s1
• InChIKey: RDLCPKMELIJHIM-WRJWFLQVSA-N
• XLogP: 5.94
• TPSA: 230.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	822.01
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide?

The IUPAC name of (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide (CID 46205397) is (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide?

The canonical SMILES for (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N/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 (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide?

The InChIKey is RDLCPKMELIJHIM-WRJWFLQVSA-N. The full InChI is InChI=1S/C45H63N3O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(50)48-47-33(26-49)45(56)24-29-37(32(25-45)59-35-23-30(46)40(51)27(2)58-35)44(55)39-38(42(29)53)41(52)28-20-19-21-31(57-3)36(28)43(39)54/h11-12,19-21,27,30,32,35,40,49,51,53,55-56H,4-10,13-18,22-26,46H2,1-3H3,(H,48,50)/b12-11-,47-33+/t27-,30-,32-,35-,40+,45-/m0/s1.

What are the key properties of (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide?

(Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide has a molecular weight of 822.01 g/mol, XLogP of 5.94, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]octadec-9-enamide is sourced from PubChem (CID 46205397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).