(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H36ClN3O8 — CID 67815993

About (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67815993) has the molecular formula C29H36ClN3O8 and a molecular weight of 590.07 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67815993
• Molecular Formula: C29H36ClN3O8
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.22
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(Cc1cc(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)CC1CCOC1
• InChI: InChI=1S/C29H36ClN3O8/c1-4-33(10-13-5-6-41-12-13)11-15-9-18(34)20-16(22(15)30)7-14-8-17-23(32(2)3)25(36)21(28(31)39)27(38)29(17,40)26(37)19(14)24(20)35/h9,13-14,17,23,34-35,38,40H,4-8,10-12H2,1-3H3,(H2,31,39)/t13?,14-,17-,23-,29-/m0/s1
• InChIKey: IDJMZXBFBSKHQQ-BWAXUPQDSA-N
• XLogP: 1.48
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67815993) is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(Cc1cc(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)CC1CCOC1.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IDJMZXBFBSKHQQ-BWAXUPQDSA-N. The full InChI is InChI=1S/C29H36ClN3O8/c1-4-33(10-13-5-6-41-12-13)11-15-9-18(34)20-16(22(15)30)7-14-8-17-23(32(2)3)25(36)21(28(31)39)27(38)29(17,40)26(37)19(14)24(20)35/h9,13-14,17,23,34-35,38,40H,4-8,10-12H2,1-3H3,(H2,31,39)/t13?,14-,17-,23-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 590.07 g/mol, XLogP of 1.48, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67815993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).