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

C27H33ClN2O8 — CID 138459577

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

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 138459577) has the molecular formula C27H33ClN2O8 and a molecular weight of 549.02 g/mol. Its IUPAC name is (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 138459577
• Molecular Formula: C27H33ClN2O8
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.19
• IUPAC Name: (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-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)[C@H](CO)C(C)(C)C
• InChI: InChI=1S/C27H33ClN2O8/c1-26(2,3)17(10-31)30(4)9-12-7-15(32)19-14(21(12)28)6-11-5-13-8-16(33)20(25(29)37)24(36)27(13,38)23(35)18(11)22(19)34/h7,11,13,17,31-32,34,36,38H,5-6,8-10H2,1-4H3,(H2,29,37)/t11?,13-,17+,27-/m0/s1
• InChIKey: MGOFKLMSHRRTCT-NYGZFVFUSA-N
• XLogP: 1.92
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
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 (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 138459577) is (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-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)[C@H](CO)C(C)(C)C.

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

The InChIKey is MGOFKLMSHRRTCT-NYGZFVFUSA-N. The full InChI is InChI=1S/C27H33ClN2O8/c1-26(2,3)17(10-31)30(4)9-12-7-15(32)19-14(21(12)28)6-11-5-13-8-16(33)20(25(29)37)24(36)27(13,38)23(35)18(11)22(19)34/h7,11,13,17,31-32,34,36,38H,5-6,8-10H2,1-4H3,(H2,29,37)/t11?,13-,17+,27-/m0/s1.

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

(4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 549.02 g/mol, XLogP of 1.92, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-7-chloro-1,10,11,12a-tetrahydroxy-8-[[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 138459577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).