(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C33H35N5O8 — CID 59995354

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995354) has the molecular formula C33H35N5O8 and a molecular weight of 629.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59995354
• Molecular Formula: C33H35N5O8
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.25
• IUPAC Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: COc1cccc(C/C=C\c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(C#N)C(=O)C2=C3O)c1OC
• InChI: InChI=1S/C33H35N5O8/c1-38(2)27-25(41)22(30(35)44)28(42)32(15-34)29(43)23-24(40)21-18(13-31(23,36)14-33(27,32)37)16(11-12-19(21)39)7-5-8-17-9-6-10-20(45-3)26(17)46-4/h5-7,9-12,27,39-40,42H,8,13-14,36-37H2,1-4H3,(H2,35,44)/b7-5-/t27-,31-,32+,33-/m1/s1
• InChIKey: SAPHWEYSHKNNES-ZKQZRLMJSA-N
• XLogP: 1.18
• TPSA: 235.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995354) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is COc1cccc(C/C=C\c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(C#N)C(=O)C2=C3O)c1OC.

What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is SAPHWEYSHKNNES-ZKQZRLMJSA-N. The full InChI is InChI=1S/C33H35N5O8/c1-38(2)27-25(41)22(30(35)44)28(42)32(15-34)29(43)23-24(40)21-18(13-31(23,36)14-33(27,32)37)16(11-12-19(21)39)7-5-8-17-9-6-10-20(45-3)26(17)46-4/h5-7,9-12,27,39-40,42H,8,13-14,36-37H2,1-4H3,(H2,35,44)/b7-5-/t27-,31-,32+,33-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 629.67 g/mol, XLogP of 1.18, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).