(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C77H90N10O25 — CID 160554995

About (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 160554995) has the molecular formula C77H90N10O25 and a molecular weight of 1555.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 160554995
• Molecular Formula: C77H90N10O25
• Molecular Weight: 1555.61 g/mol
• Exact Mass: 1554.61
• IUPAC Name: (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CN(C)c1cc(C(=O)N2CCOCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(C=O)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H34N4O9.C25H29N3O8.C24H27N3O8/c1-30(2)16-11-14(27(39)32-5-7-41-8-6-32)21(33)18-13(16)9-12-10-15-20(31(3)4)23(35)19(26(29)38)25(37)28(15,40)24(36)17(12)22(18)34;1-9(29)11-8-14(27(2)3)12-6-10-7-13-18(28(4)5)21(32)17(24(26)35)23(34)25(13,36)22(33)15(10)20(31)16(12)19(11)30;1-26(2)13-7-10(8-28)18(29)15-11(13)5-9-6-12-17(27(3)4)20(31)16(23(25)34)22(33)24(12,35)21(32)14(9)19(15)30/h11-12,15,20,33-34,37,40H,5-10H2,1-4H3,(H2,29,38);8,10,13,18,30-31,34,36H,6-7H2,1-5H3,(H2,26,35);7-9,12,17,29-30,33,35H,5-6H2,1-4H3,(H2,25,34)/t12?,15?,20-,28-;10-,13-,18-,25-;9-,12-,17?,24-/m000/s1
• InChIKey: LCNUWYYGSQUJJO-DCDXNUKHSA-N
• XLogP: -0.42
• TPSA: 557.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.61
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 160554995) is (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.CN(C)c1cc(C(=O)N2CCOCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(C=O)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LCNUWYYGSQUJJO-DCDXNUKHSA-N. The full InChI is InChI=1S/C28H34N4O9.C25H29N3O8.C24H27N3O8/c1-30(2)16-11-14(27(39)32-5-7-41-8-6-32)21(33)18-13(16)9-12-10-15-20(31(3)4)23(35)19(26(29)38)25(37)28(15,40)24(36)17(12)22(18)34;1-9(29)11-8-14(27(2)3)12-6-10-7-13-18(28(4)5)21(32)17(24(26)35)23(34)25(13,36)22(33)15(10)20(31)16(12)19(11)30;1-26(2)13-7-10(8-28)18(29)15-11(13)5-9-6-12-17(27(3)4)20(31)16(23(25)34)22(33)24(12,35)21(32)14(9)19(15)30/h11-12,15,20,33-34,37,40H,5-10H2,1-4H3,(H2,29,38);8,10,13,18,30-31,34,36H,6-7H2,1-5H3,(H2,26,35);7-9,12,17,29-30,33,35H,5-6H2,1-4H3,(H2,25,34)/t12?,15?,20-,28-;10-,13-,18-,25-;9-,12-,17?,24-/m000/s1.

What are the key properties of (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 1555.61 g/mol, XLogP of -0.42, 12 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-formyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(morpholine-4-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 160554995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).