(4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C24H27ClN2O8 — CID 91202409

About (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91202409) has the molecular formula C24H27ClN2O8 and a molecular weight of 506.94 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91202409
• Molecular Formula: C24H27ClN2O8
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.15
• IUPAC Name: (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(/C=C(\Cl)CO)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C24H27ClN2O8/c1-27(2)18-13-7-10-6-12-9(5-11(25)8-28)3-4-14(29)16(12)19(30)15(10)21(32)24(13,35)22(33)17(20(18)31)23(26)34/h3-5,10,13,15,17-18,20,28-29,31,35H,6-8H2,1-2H3,(H2,26,34)/b11-5-/t10-,13-,15?,17?,18-,20?,24-/m1/s1
• InChIKey: WDMDTCMWMGFQHU-CULMRKSLSA-N
• XLogP: -0.77
• TPSA: 178.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
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 (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91202409) is (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)[C@H]1C(O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(/C=C(\Cl)CO)c4C[C@@H]3C[C@H]12.

What is the InChIKey of (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is WDMDTCMWMGFQHU-CULMRKSLSA-N. The full InChI is InChI=1S/C24H27ClN2O8/c1-27(2)18-13-7-10-6-12-9(5-11(25)8-28)3-4-14(29)16(12)19(30)15(10)21(32)24(13,35)22(33)17(20(18)31)23(26)34/h3-5,10,13,15,17-18,20,28-29,31,35H,6-8H2,1-2H3,(H2,26,34)/b11-5-/t10-,13-,15?,17?,18-,20?,24-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 506.94 g/mol, XLogP of -0.77, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-7-[(Z)-2-chloro-3-hydroxyprop-1-enyl]-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91202409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).