[4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate

C30H41F2N3O8S — CID 91340342

About [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate

[4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate (PubChem CID 91340342) has the molecular formula C30H41F2N3O8S and a molecular weight of 641.73 g/mol. Its IUPAC name is [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate.

Molecular Properties

• Compound Name: [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate
• PubChem CID: 91340342
• Molecular Formula: C30H41F2N3O8S
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.26
• IUPAC Name: [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate
• SMILES: [H]/N=C(\N)SCCCC(F)(F)c1ccc2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)[C@H](O)[C@@]1(C)[C@@H]2C
• InChI: InChI=1S/C30H41F2N3O8S/c1-11(2)17-21(38)16(24(33)41)22(39)30(43)23(40)18-20(37)15-13(12(3)27(18,4)25(42)28(17,30)5)7-8-14(19(15)36)29(31,32)9-6-10-44-26(34)35/h7-8,11-12,16-18,21,23,25,36,38,40,42-43H,6,9-10H2,1-5H3,(H2,33,41)(H3,34,35)/t12-,16-,17+,18-,21?,23?,25-,27+,28+,30+/m1/s1
• InChIKey: BXFFYFMWVHJLNS-CDVDROHVSA-N
• XLogP: 1.60
• TPSA: 228.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate?

The IUPAC name of [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate (CID 91340342) is [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate.

What is the SMILES notation for [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate?

The canonical SMILES for [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate is [H]/N=C(\N)SCCCC(F)(F)c1ccc2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)[C@H](O)[C@@]1(C)[C@@H]2C.

What is the InChIKey of [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate?

The InChIKey is BXFFYFMWVHJLNS-CDVDROHVSA-N. The full InChI is InChI=1S/C30H41F2N3O8S/c1-11(2)17-21(38)16(24(33)41)22(39)30(43)23(40)18-20(37)15-13(12(3)27(18,4)25(42)28(17,30)5)7-8-14(19(15)36)29(31,32)9-6-10-44-26(34)35/h7-8,11-12,16-18,21,23,25,36,38,40,42-43H,6,9-10H2,1-5H3,(H2,33,41)(H3,34,35)/t12-,16-,17+,18-,21?,23?,25-,27+,28+,30+/m1/s1.

What are the key properties of [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate?

[4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate has a molecular weight of 641.73 g/mol, XLogP of 1.60, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]-4,4-difluorobutyl] carbamimidothioate is sourced from PubChem (CID 91340342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).