(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H38ClN3O7 — CID 123241262

About (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123241262) has the molecular formula C29H38ClN3O7 and a molecular weight of 576.09 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123241262
• Molecular Formula: C29H38ClN3O7
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.24
• IUPAC Name: (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN(Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)[C@@H](C)C(C)C
• InChI: InChI=1S/C29H38ClN3O7/c1-7-33(13(4)12(2)3)11-15-10-18(34)20-16(22(15)30)8-14-9-17-23(32(5)6)25(36)21(28(31)39)27(38)29(17,40)26(37)19(14)24(20)35/h10,12-14,17,19,21,23,34,40H,7-9,11H2,1-6H3,(H2,31,39)/t13-,14-,17-,19?,21?,23-,29-/m0/s1
• InChIKey: JYLHOXPXCZWFBE-RRQWNXSHSA-N
• XLogP: 1.39
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123241262) is (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)[C@@H](C)C(C)C.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JYLHOXPXCZWFBE-RRQWNXSHSA-N. The full InChI is InChI=1S/C29H38ClN3O7/c1-7-33(13(4)12(2)3)11-15-10-18(34)20-16(22(15)30)8-14-9-17-23(32(5)6)25(36)21(28(31)39)27(38)29(17,40)26(37)19(14)24(20)35/h10,12-14,17,19,21,23,34,40H,7-9,11H2,1-6H3,(H2,31,39)/t13-,14-,17-,19?,21?,23-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 576.09 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-chloro-4-(dimethylamino)-8-[[ethyl-[(2S)-3-methylbutan-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123241262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).