(3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide

C29H36FN3O6 — CID 126663847

About (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide

(3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide (PubChem CID 126663847) has the molecular formula C29H36FN3O6 and a molecular weight of 541.62 g/mol. Its IUPAC name is (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide.

Molecular Properties

• Compound Name: (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide
• PubChem CID: 126663847
• Molecular Formula: C29H36FN3O6
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.26
• IUPAC Name: (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide
• SMILES: CC1CCC(C)N1Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C4CO[C@@]43C(=O)C1=C2O
• InChI: InChI=1S/C29H36FN3O6/c1-12-5-6-13(2)33(12)10-15-9-19(34)21-16(23(15)30)7-14-8-17-24(32(3)4)26(36)22(28(31)38)18-11-39-29(17,18)27(37)20(14)25(21)35/h9,12-14,17-18,24,34-36H,5-8,10-11H2,1-4H3,(H2,31,38)/t12?,13?,14-,17-,18?,24-,29+/m0/s1
• InChIKey: AALDMWCZOACJJO-WOPMIVJGSA-N
• XLogP: 2.56
• TPSA: 136.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide?

The IUPAC name of (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide (CID 126663847) is (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide.

What is the SMILES notation for (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide?

The canonical SMILES for (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide is CC1CCC(C)N1Cc1cc(O)c2c(c1F)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C4CO[C@@]43C(=O)C1=C2O.

What is the InChIKey of (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide?

The InChIKey is AALDMWCZOACJJO-WOPMIVJGSA-N. The full InChI is InChI=1S/C29H36FN3O6/c1-12-5-6-13(2)33(12)10-15-9-19(34)21-16(23(15)30)7-14-8-17-24(32(3)4)26(36)22(28(31)38)18-11-39-29(17,18)27(37)20(14)25(21)35/h9,12-14,17-18,24,34-36H,5-8,10-11H2,1-4H3,(H2,31,38)/t12?,13?,14-,17-,18?,24-,29+/m0/s1.

What are the key properties of (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide?

(3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide is sourced from PubChem (CID 126663847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).