(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide

C37H41N3O7 — CID 140505806

About (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505806) has the molecular formula C37H41N3O7 and a molecular weight of 639.75 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505806
• Molecular Formula: C37H41N3O7
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.29
• IUPAC Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c2ccccc12
• InChI: InChI=1S/C37H41N3O7/c1-18(2)39-16-19-11-12-22(21-10-8-7-9-20(19)21)23-13-14-25(41)26-24(23)15-35(3)17-36(4)31(40(5)6)30(43)27(34(38)46)32(44)37(36,47)33(45)28(35)29(26)42/h7-14,18,31,39,41-42,44,47H,15-17H2,1-6H3,(H2,38,46)/t31-,35+,36+,37-/m1/s1
• InChIKey: LIMFELJYNHTMEL-RXJSGBQWSA-N
• XLogP: 4.06
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505806) is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide is CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@@]2(C)C[C@@]4(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c2ccccc12.

What is the InChIKey of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is LIMFELJYNHTMEL-RXJSGBQWSA-N. The full InChI is InChI=1S/C37H41N3O7/c1-18(2)39-16-19-11-12-22(21-10-8-7-9-20(19)21)23-13-14-25(41)26-24(23)15-35(3)17-36(4)31(40(5)6)30(43)27(34(38)46)32(44)37(36,47)33(45)28(35)29(26)42/h7-14,18,31,39,41-42,44,47H,15-17H2,1-6H3,(H2,38,46)/t31-,35+,36+,37-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 639.75 g/mol, XLogP of 4.06, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).