(4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H39ClN2O7 — CID 126597453

About (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126597453) has the molecular formula C32H39ClN2O7 and a molecular weight of 599.12 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126597453
• Molecular Formula: C32H39ClN2O7
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.24
• IUPAC Name: (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]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)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)[C@H]1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C32H39ClN2O7/c1-5-35(21-12-16-6-7-31(21,4)30(16,2)3)13-15-10-19(36)23-18(25(15)33)9-14-8-17-11-20(37)24(29(34)41)28(40)32(17,42)27(39)22(14)26(23)38/h10,14,16-17,21,36,38,40,42H,5-9,11-13H2,1-4H3,(H2,34,41)/t14?,16?,17-,21-,31?,32-/m0/s1
• InChIKey: GCEKVCKKLSXKFO-HQKRXNMBSA-N
• XLogP: 4.11
• 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	599.12
LogP ≤ 5	4.11
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)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126597453) is (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]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 (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]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)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)[C@H]1CC2CCC1(C)C2(C)C.

What is the InChIKey of (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GCEKVCKKLSXKFO-HQKRXNMBSA-N. The full InChI is InChI=1S/C32H39ClN2O7/c1-5-35(21-12-16-6-7-31(21,4)30(16,2)3)13-15-10-19(36)23-18(25(15)33)9-14-8-17-11-20(37)24(29(34)41)28(40)32(17,42)27(39)22(14)26(23)38/h10,14,16-17,21,36,38,40,42H,5-9,11-13H2,1-4H3,(H2,34,41)/t14?,16?,17-,21-,31?,32-/m0/s1.

What are the key properties of (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 599.12 g/mol, XLogP of 4.11, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-8-[[ethyl-[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126597453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).