sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride

C38H48ClN4NaO12 — CID 5458742

About sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride

sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride (PubChem CID 5458742) has the molecular formula C38H48ClN4NaO12 and a molecular weight of 811.26 g/mol. Its IUPAC name is sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride.

Molecular Properties

• Compound Name: sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride
• PubChem CID: 5458742
• Molecular Formula: C38H48ClN4NaO12
• Molecular Weight: 811.26 g/mol
• Exact Mass: 810.29
• IUPAC Name: sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(CCCCN)NC(=O)C2CCCN2)C(O)C(C)O1.[Cl-].[Na+]
• InChI: InChI=1S/C38H48N4O12.ClH.Na/c1-17-31(44)23(42-37(50)22(9-4-5-12-39)41-36(49)21-10-7-13-40-21)14-26(53-17)54-25-16-38(51,18(2)43)15-20-28(25)35(48)30-29(33(20)46)32(45)19-8-6-11-24(52-3)27(19)34(30)47;;/h6,8,11,17,21-23,25-26,31,40,44,46,48,51H,4-5,7,9-10,12-16,39H2,1-3H3,(H,41,49)(H,42,50);1H;/q;;+1/p-1/t17?,21?,22?,23?,25-,26?,31?,38-;;/m0../s1
• InChIKey: GCWVTFQJIQJHLZ-VCSHXYCYSA-M
• XLogP: -5.44
• TPSA: 256.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.26
LogP ≤ 5	-5.44
H-Bond Donors ≤ 5	8
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride?

The IUPAC name of sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride (CID 5458742) is sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride.

What is the SMILES notation for sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride?

The canonical SMILES for sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)C(CCCCN)NC(=O)C2CCCN2)C(O)C(C)O1.[Cl-].[Na+].

What is the InChIKey of sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride?

The InChIKey is GCWVTFQJIQJHLZ-VCSHXYCYSA-M. The full InChI is InChI=1S/C38H48N4O12.ClH.Na/c1-17-31(44)23(42-37(50)22(9-4-5-12-39)41-36(49)21-10-7-13-40-21)14-26(53-17)54-25-16-38(51,18(2)43)15-20-28(25)35(48)30-29(33(20)46)32(45)19-8-6-11-24(52-3)27(19)34(30)47;;/h6,8,11,17,21-23,25-26,31,40,44,46,48,51H,4-5,7,9-10,12-16,39H2,1-3H3,(H,41,49)(H,42,50);1H;/q;;+1/p-1/t17?,21?,22?,23?,25-,26?,31?,38-;;/m0../s1.

What are the key properties of sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride?

sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride has a molecular weight of 811.26 g/mol, XLogP of -5.44, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[1-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-6-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide;chloride is sourced from PubChem (CID 5458742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).