methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate

C28H30N6O8 — CID 59995088

About methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate

methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate (PubChem CID 59995088) has the molecular formula C28H30N6O8 and a molecular weight of 578.58 g/mol. Its IUPAC name is methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
• PubChem CID: 59995088
• Molecular Formula: C28H30N6O8
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.21
• IUPAC Name: methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
• SMILES: COC(=O)C#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)C[C@]1(N)C2
• InChI: InChI=1S/C28H30N6O8/c1-33(2)14-8-12(6-7-15(35)42-5)19(36)16-13(14)9-26(31)10-28(32)22(34(3)4)21(38)17(25(30)41)23(39)27(28,11-29)24(40)18(26)20(16)37/h8,22,36-37,39H,9-10,31-32H2,1-5H3,(H2,30,41)/t22-,26-,27+,28-/m1/s1
• InChIKey: XXTCHFZTIIEMGI-HLJLCZKJSA-N
• XLogP: -1.50
• TPSA: 246.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate?

The IUPAC name of methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate (CID 59995088) is methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate.

What is the SMILES notation for methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate?

The canonical SMILES for methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate is COC(=O)C#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)C[C@]1(N)C2.

What is the InChIKey of methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate?

The InChIKey is XXTCHFZTIIEMGI-HLJLCZKJSA-N. The full InChI is InChI=1S/C28H30N6O8/c1-33(2)14-8-12(6-7-15(35)42-5)19(36)16-13(14)9-26(31)10-28(32)22(34(3)4)21(38)17(25(30)41)23(39)27(28,11-29)24(40)18(26)20(16)37/h8,22,36-37,39H,9-10,31-32H2,1-5H3,(H2,30,41)/t22-,26-,27+,28-/m1/s1.

What are the key properties of methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate?

methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate has a molecular weight of 578.58 g/mol, XLogP of -1.50, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate is sourced from PubChem (CID 59995088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).