(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H34ClN3O7 — CID 56836580

About (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56836580) has the molecular formula C28H34ClN3O7 and a molecular weight of 560.05 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 56836580
• Molecular Formula: C28H34ClN3O7
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.21
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)N1CCCC1c1cc(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)C1=C2O
• InChI: InChI=1S/C28H34ClN3O7/c1-11(2)32-7-5-6-16(32)13-10-17(33)19-14(21(13)29)8-12-9-15-22(31(3)4)24(35)20(27(30)38)26(37)28(15,39)25(36)18(12)23(19)34/h10-12,15-16,22,33-34,37,39H,5-9H2,1-4H3,(H2,30,38)/t12-,15-,16?,22-,28-/m0/s1
• InChIKey: PLRDPSAOXAJCLI-VXXCQSALSA-N
• XLogP: 2.16
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56836580) is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)N1CCCC1c1cc(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)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PLRDPSAOXAJCLI-VXXCQSALSA-N. The full InChI is InChI=1S/C28H34ClN3O7/c1-11(2)32-7-5-6-16(32)13-10-17(33)19-14(21(13)29)8-12-9-15-22(31(3)4)24(35)20(27(30)38)26(37)28(15,39)25(36)18(12)23(19)34/h10-12,15-16,22,33-34,37,39H,5-9H2,1-4H3,(H2,30,38)/t12-,15-,16?,22-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 560.05 g/mol, XLogP of 2.16, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-(1-propan-2-ylpyrrolidin-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56836580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).