(2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C28H40N2O7 — CID 91539983

About (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91539983) has the molecular formula C28H40N2O7 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91539983
• Molecular Formula: C28H40N2O7
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.28
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CCCCNc1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
• InChI: InChI=1S/C28H40N2O7/c1-6-7-10-30-15-8-9-16(31)17-14(15)11-26(4)12-27(5)19(13(2)3)22(33)18(25(29)36)23(34)28(27,37)24(35)20(26)21(17)32/h8-9,13,18-20,22,24,30-31,33,35,37H,6-7,10-12H2,1-5H3,(H2,29,36)/t18-,19+,20-,22?,24?,26-,27-,28+/m1/s1
• InChIKey: XLNBSNQLZMYMKI-FAGPYWLCSA-N
• XLogP: 1.78
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91539983) is (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CCCCNc1ccc(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is XLNBSNQLZMYMKI-FAGPYWLCSA-N. The full InChI is InChI=1S/C28H40N2O7/c1-6-7-10-30-15-8-9-16(31)17-14(15)11-26(4)12-27(5)19(13(2)3)22(33)18(25(29)36)23(34)28(27,37)24(35)20(26)21(17)32/h8-9,13,18-20,22,24,30-31,33,35,37H,6-7,10-12H2,1-5H3,(H2,29,36)/t18-,19+,20-,22?,24?,26-,27-,28+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 516.64 g/mol, XLogP of 1.78, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-7-(butylamino)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91539983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).