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

C32H37ClN2O7 — CID 126597196

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

(4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126597196) has the molecular formula C32H37ClN2O7 and a molecular weight of 597.11 g/mol. Its IUPAC name is (4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126597196
• Molecular Formula: C32H37ClN2O7
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.23
• IUPAC Name: (4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H37ClN2O7/c1-35(13-31-9-14-2-15(10-31)4-16(3-14)11-31)12-18-7-21(36)24-20(26(18)33)6-17-5-19-8-22(37)25(30(34)41)29(40)32(19,42)28(39)23(17)27(24)38/h7,14-17,19,36,38,40,42H,2-6,8-13H2,1H3,(H2,34,41)/t14?,15?,16?,17?,19-,31?,32-/m0/s1
• InChIKey: JHRWJZBOKHAUGR-KKZAWDCVSA-N
• XLogP: 3.73
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126597196) is (4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(Cc1cc(O)c2c(c1Cl)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)CC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is JHRWJZBOKHAUGR-KKZAWDCVSA-N. The full InChI is InChI=1S/C32H37ClN2O7/c1-35(13-31-9-14-2-15(10-31)4-16(3-14)11-31)12-18-7-21(36)24-20(26(18)33)6-17-5-19-8-22(37)25(30(34)41)29(40)32(19,42)28(39)23(17)27(24)38/h7,14-17,19,36,38,40,42H,2-6,8-13H2,1H3,(H2,34,41)/t14?,15?,16?,17?,19-,31?,32-/m0/s1.

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

(4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 597.11 g/mol, XLogP of 3.73, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-8-[[1-adamantylmethyl(methyl)amino]methyl]-7-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126597196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).