N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide

C32H39N3O10 — CID 98528679

About N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide

N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide (PubChem CID 98528679) has the molecular formula C32H39N3O10 and a molecular weight of 625.68 g/mol. Its IUPAC name is N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide
• PubChem CID: 98528679
• Molecular Formula: C32H39N3O10
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.26
• IUPAC Name: N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide
• SMILES: CCCCC(=O)N/N=C(/C)[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/C32H39N3O10/c1-5-6-10-21(36)35-34-15(3)32(42)12-17-24(20(13-32)45-22-11-18(33)27(37)14(2)44-22)31(41)26-25(29(17)39)28(38)16-8-7-9-19(43-4)23(16)30(26)40/h7-9,14,18,20,22,27,37,39,41-42H,5-6,10-13,33H2,1-4H3,(H,35,36)/b34-15-/t14-,18-,20+,22+,27+,32-/m0/s1
• InChIKey: VTWNPBJCBSFRDR-AGACKBBNSA-N
• XLogP: 2.12
• TPSA: 210.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide?

The IUPAC name of N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide (CID 98528679) is N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide.

What is the SMILES notation for N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide?

The canonical SMILES for N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide is CCCCC(=O)N/N=C(/C)[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 N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide?

The InChIKey is VTWNPBJCBSFRDR-AGACKBBNSA-N. The full InChI is InChI=1S/C32H39N3O10/c1-5-6-10-21(36)35-34-15(3)32(42)12-17-24(20(13-32)45-22-11-18(33)27(37)14(2)44-22)31(41)26-25(29(17)39)28(38)16-8-7-9-19(43-4)23(16)30(26)40/h7-9,14,18,20,22,27,37,39,41-42H,5-6,10-13,33H2,1-4H3,(H,35,36)/b34-15-/t14-,18-,20+,22+,27+,32-/m0/s1.

What are the key properties of N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide?

N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide has a molecular weight of 625.68 g/mol, XLogP of 2.12, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(2S,4R)-4-[(2S,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]ethylideneamino]pentanamide is sourced from PubChem (CID 98528679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).