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

C35H43N5O8 — CID 71086484

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 71086484) has the molecular formula C35H43N5O8 and a molecular weight of 661.76 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 71086484
• Molecular Formula: C35H43N5O8
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.31
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)CCNC(=O)c1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@]2(C)C3)c1
• InChI: InChI=1S/C35H43N5O8/c1-34-15-20-22(39(4)5)14-19(17-9-8-10-18(13-17)33(47)37-11-12-38(2)3)27(41)23(20)28(42)25(34)31(45)35(48)21(16-34)26(40(6)7)29(43)24(30(35)44)32(36)46/h8-10,13-14,21,26,41-42,44,48H,11-12,15-16H2,1-7H3,(H2,36,46)(H,37,47)/t21-,26-,34-,35+/m0/s1
• InChIKey: IYOAHRRMKOTMRH-LXIDFZDRSA-N
• XLogP: 1.38
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 71086484) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)CCNC(=O)c1cccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@]2(C)C3)c1.

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

The InChIKey is IYOAHRRMKOTMRH-LXIDFZDRSA-N. The full InChI is InChI=1S/C35H43N5O8/c1-34-15-20-22(39(4)5)14-19(17-9-8-10-18(13-17)33(47)37-11-12-38(2)3)27(41)23(20)28(42)25(34)31(45)35(48)21(16-34)26(40(6)7)29(43)24(30(35)44)32(36)46/h8-10,13-14,21,26,41-42,44,48H,11-12,15-16H2,1-7H3,(H2,36,46)(H,37,47)/t21-,26-,34-,35+/m0/s1.

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 661.76 g/mol, XLogP of 1.38, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-5a-methyl-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 71086484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).