(4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H34FN3O7 — CID 121287978

About (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 121287978) has the molecular formula C28H34FN3O7 and a molecular weight of 543.59 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 121287978
• Molecular Formula: C28H34FN3O7
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.24
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)(C)NCc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N4CCCC4)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H34FN3O7/c1-27(2,3)31-11-13-10-16(33)18-14(20(13)29)8-12-9-15-21(32-6-4-5-7-32)23(35)19(26(30)38)25(37)28(15,39)24(36)17(12)22(18)34/h10,12,15,21,31,33-34,37,39H,4-9,11H2,1-3H3,(H2,30,38)/t12-,15-,21-,28-/m0/s1
• InChIKey: CAGVQPXYDXWOGR-RBMSIWGPSA-N
• XLogP: 1.53
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	1.53
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 (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 121287978) is (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)(C)NCc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N4CCCC4)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is CAGVQPXYDXWOGR-RBMSIWGPSA-N. The full InChI is InChI=1S/C28H34FN3O7/c1-27(2,3)31-11-13-10-16(33)18-14(20(13)29)8-12-9-15-21(32-6-4-5-7-32)23(35)19(26(30)38)25(37)28(15,39)24(36)17(12)22(18)34/h10,12,15,21,31,33-34,37,39H,4-9,11H2,1-3H3,(H2,30,38)/t12-,15-,21-,28-/m0/s1.

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

(4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 1.53, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[(tert-butylamino)methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 121287978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).