(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H33N3O8 — CID 91094365

About (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91094365) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91094365
• Molecular Formula: C29H33N3O8
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.23
• IUPAC Name: (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)o1
• InChI: InChI=1S/C29H33N3O8/c1-12(2)31-11-14-5-8-19(40-14)15-6-7-18(33)21-16(15)9-13-10-17-23(32(3)4)25(35)22(28(30)38)27(37)29(17,39)26(36)20(13)24(21)34/h5-8,12-13,17,20,22-23,31,33,39H,9-11H2,1-4H3,(H2,30,38)/t13-,17-,20?,22?,23?,29-/m0/s1
• InChIKey: KYWJHTXXKFJKNJ-WAFLKLABSA-N
• XLogP: 0.62
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91094365) is (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)NCc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)o1.

What is the InChIKey of (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is KYWJHTXXKFJKNJ-WAFLKLABSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-12(2)31-11-14-5-8-19(40-14)15-6-7-18(33)21-16(15)9-13-10-17-23(32(3)4)25(35)22(28(30)38)27(37)29(17,39)26(36)20(13)24(21)34/h5-8,12-13,17,20,22-23,31,33,39H,9-11H2,1-4H3,(H2,30,38)/t13-,17-,20?,22?,23?,29-/m0/s1.

What are the key properties of (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[5-[(propan-2-ylamino)methyl]furan-2-yl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91094365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).