(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C32H47N3O9 — CID 126663828

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 126663828) has the molecular formula C32H47N3O9 and a molecular weight of 617.74 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
• PubChem CID: 126663828
• Molecular Formula: C32H47N3O9
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.33
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
• SMILES: CCN(Cc1cc(O)c2c(c1OC)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C[C@@]3(OCO)C(=O)C1=C2O)[C@H](CO)C(C)(C)C
• InChI: InChI=1S/C32H47N3O9/c1-8-35(22(14-36)31(2,3)4)13-17-11-21(38)24-18(28(17)43-7)9-16-10-20-25(34(5)6)26(39)19(30(33)42)12-32(20,44-15-37)29(41)23(16)27(24)40/h11,16,20,22,25,36-40H,8-10,12-15H2,1-7H3,(H2,33,42)/t16-,20-,22+,25-,32-/m0/s1
• InChIKey: RYCHTWORLJICJA-QXUZMALCSA-N
• XLogP: 2.00
• TPSA: 186.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 126663828) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1OC)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C[C@@]3(OCO)C(=O)C1=C2O)[C@H](CO)C(C)(C)C.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?

The InChIKey is RYCHTWORLJICJA-QXUZMALCSA-N. The full InChI is InChI=1S/C32H47N3O9/c1-8-35(22(14-36)31(2,3)4)13-17-11-21(38)24-18(28(17)43-7)9-16-10-20-25(34(5)6)26(39)19(30(33)42)12-32(20,44-15-37)29(41)23(16)27(24)40/h11,16,20,22,25,36-40H,8-10,12-15H2,1-7H3,(H2,33,42)/t16-,20-,22+,25-,32-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 617.74 g/mol, XLogP of 2.00, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 126663828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).