(3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide

C30H36F3N3O7 — CID 89016250

About (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide

(3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide (PubChem CID 89016250) has the molecular formula C30H36F3N3O7 and a molecular weight of 607.63 g/mol. Its IUPAC name is (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide.

Molecular Properties

• Compound Name: (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide
• PubChem CID: 89016250
• Molecular Formula: C30H36F3N3O7
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.25
• IUPAC Name: (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide
• SMILES: CN(C)[C@@H]1C(O)=C(C(N)=O)C2(O)O[C@@]23C(=O)C2=C(O)c4c(O)cc(CNC5(C)CCCCC5)c(C(F)(F)F)c4C[C@H]2C[C@@H]13
• InChI: InChI=1S/C30H36F3N3O7/c1-27(7-5-4-6-8-27)35-12-14-11-17(37)19-15(20(14)30(31,32)33)9-13-10-16-22(36(2)3)24(39)21(26(34)41)29(42)28(16,43-29)25(40)18(13)23(19)38/h11,13,16,22,35,37-39,42H,4-10,12H2,1-3H3,(H2,34,41)/t13-,16-,22-,28-,29?/m0/s1
• InChIKey: WGHMNQZTBBJGDU-HQKDFKMWSA-N
• XLogP: 2.95
• TPSA: 168.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide?

The IUPAC name of (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide (CID 89016250) is (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide.

What is the SMILES notation for (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide?

The canonical SMILES for (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide is CN(C)[C@@H]1C(O)=C(C(N)=O)C2(O)O[C@@]23C(=O)C2=C(O)c4c(O)cc(CNC5(C)CCCCC5)c(C(F)(F)F)c4C[C@H]2C[C@@H]13.

What is the InChIKey of (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide?

The InChIKey is WGHMNQZTBBJGDU-HQKDFKMWSA-N. The full InChI is InChI=1S/C30H36F3N3O7/c1-27(7-5-4-6-8-27)35-12-14-11-17(37)19-15(20(14)30(31,32)33)9-13-10-16-22(36(2)3)24(39)21(26(34)41)29(42)28(16,43-29)25(40)18(13)23(19)38/h11,13,16,22,35,37-39,42H,4-10,12H2,1-3H3,(H2,34,41)/t13-,16-,22-,28-,29?/m0/s1.

What are the key properties of (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide?

(3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide has a molecular weight of 607.63 g/mol, XLogP of 2.95, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,11R)-8-(dimethylamino)-5,7,17,19-tetrahydroxy-15-[[(1-methylcyclohexyl)amino]methyl]-2-oxo-14-(trifluoromethyl)-4-oxapentacyclo[9.8.0.03,5.03,9.013,18]nonadeca-1(19),6,13,15,17-pentaene-6-carboxamide is sourced from PubChem (CID 89016250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).