(4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C35H45N7O7 — CID 89490104

About (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 89490104) has the molecular formula C35H45N7O7 and a molecular weight of 675.79 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 89490104
• Molecular Formula: C35H45N7O7
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.34
• IUPAC Name: (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3cc(N(C)C)c4c(c3ON)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]5C[C@]3(N)C4)cc2)CC1
• InChI: InChI=1S/C35H45N7O7/c1-39(2)23-14-20(19-8-6-18(7-9-19)17-42-12-10-41(5)11-13-42)30(49-38)24-21(23)15-34(37)16-22-27(40(3)4)29(44)25(33(36)47)31(45)35(22,48)32(46)26(34)28(24)43/h6-9,14,22,27,43,45,48H,10-13,15-17,37-38H2,1-5H3,(H2,36,47)/t22-,27-,34+,35+/m0/s1
• InChIKey: IDCZFHDNUVQEBB-KJJACTKESA-N
• XLogP: 0.07
• TPSA: 212.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	0.07
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 89490104) is (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN1CCN(Cc2ccc(-c3cc(N(C)C)c4c(c3ON)C(O)=C3C(=O)[C@]5(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]5C[C@]3(N)C4)cc2)CC1.

What is the InChIKey of (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is IDCZFHDNUVQEBB-KJJACTKESA-N. The full InChI is InChI=1S/C35H45N7O7/c1-39(2)23-14-20(19-8-6-18(7-9-19)17-42-12-10-41(5)11-13-42)30(49-38)24-21(23)15-34(37)16-22-27(40(3)4)29(44)25(33(36)47)31(45)35(22,48)32(46)26(34)28(24)43/h6-9,14,22,27,43,45,48H,10-13,15-17,37-38H2,1-5H3,(H2,36,47)/t22-,27-,34+,35+/m0/s1.

What are the key properties of (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 675.79 g/mol, XLogP of 0.07, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-5a-amino-10-aminooxy-4,7-bis(dimethylamino)-1,11,12a-trihydroxy-9-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 89490104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).