(4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C38H42N4O9 — CID 91517766

About (4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91517766) has the molecular formula C38H42N4O9 and a molecular weight of 698.77 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-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)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91517766
• Molecular Formula: C38H42N4O9
• Molecular Weight: 698.77 g/mol
• Exact Mass: 698.30
• IUPAC Name: (4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CN(CC=Cc2ccco2)CC=Cc2ccco2)c(O)c2c1C[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
• InChI: InChI=1S/C38H42N4O9/c1-40(2)27-19-22(20-42(13-5-9-23-11-7-15-50-23)14-6-10-24-12-8-16-51-24)32(43)29-25(27)17-21-18-26-31(41(3)4)34(45)30(37(39)48)36(47)38(26,49)35(46)28(21)33(29)44/h5-12,15-16,19,21,26,28,30-31,43,49H,13-14,17-18,20H2,1-4H3,(H2,39,48)/t21-,26-,28?,30?,31-,38-/m0/s1
• InChIKey: CEAIBWSPFDOZPC-AGBNJSBPSA-N
• XLogP: 2.35
• TPSA: 187.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.77
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-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)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91517766) is (4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-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)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-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)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CN(CC=Cc2ccco2)CC=Cc2ccco2)c(O)c2c1C[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.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is CEAIBWSPFDOZPC-AGBNJSBPSA-N. The full InChI is InChI=1S/C38H42N4O9/c1-40(2)27-19-22(20-42(13-5-9-23-11-7-15-50-23)14-6-10-24-12-8-16-51-24)32(43)29-25(27)17-21-18-26-31(41(3)4)34(45)30(37(39)48)36(47)38(26,49)35(46)28(21)33(29)44/h5-12,15-16,19,21,26,28,30-31,43,49H,13-14,17-18,20H2,1-4H3,(H2,39,48)/t21-,26-,28?,30?,31-,38-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 698.77 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-[[bis[3-(furan-2-yl)prop-2-enyl]amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91517766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).