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

C35H46N2O8 — CID 91108925

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-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)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91108925) has the molecular formula C35H46N2O8 and a molecular weight of 622.76 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-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)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91108925
• Molecular Formula: C35H46N2O8
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.33
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CCCNCc1ccc(OC)c(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)c1
• InChI: InChI=1S/C35H46N2O8/c1-7-12-37-15-18-8-11-23(45-6)20(13-18)19-9-10-22(38)24-21(19)14-33(4)16-34(5)26(17(2)3)29(40)25(32(36)43)30(41)35(34,44)31(42)27(33)28(24)39/h8-11,13,17,25-27,29,31,37-38,40,42,44H,7,12,14-16H2,1-6H3,(H2,36,43)/t25-,26+,27-,29?,31?,33-,34-,35+/m1/s1
• InChIKey: RRVJIXDXXWSQJW-YCPVGUOCSA-N
• XLogP: 2.75
• TPSA: 179.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-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)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91108925) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-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)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-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)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CCCNCc1ccc(OC)c(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)c1.

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

The InChIKey is RRVJIXDXXWSQJW-YCPVGUOCSA-N. The full InChI is InChI=1S/C35H46N2O8/c1-7-12-37-15-18-8-11-23(45-6)20(13-18)19-9-10-22(38)24-21(19)14-33(4)16-34(5)26(17(2)3)29(40)25(32(36)43)30(41)35(34,44)31(42)27(33)28(24)39/h8-11,13,17,25-27,29,31,37-38,40,42,44H,7,12,14-16H2,1-6H3,(H2,36,43)/t25-,26+,27-,29?,31?,33-,34-,35+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-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)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-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 622.76 g/mol, XLogP of 2.75, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-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 91108925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).