(14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione

C37H40N4O7 — CID 53260065

About (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione

(14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione (PubChem CID 53260065) has the molecular formula C37H40N4O7 and a molecular weight of 652.75 g/mol. Its IUPAC name is (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione.

Molecular Properties

• Compound Name: (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione
• PubChem CID: 53260065
• Molecular Formula: C37H40N4O7
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.29
• IUPAC Name: (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione
• SMILES: CN(C)Cc1ccc2c(N(C)C)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
• InChI: InChI=1S/C37H40N4O7/c1-39(2)17-20-12-13-22-23(14-20)31(42)27-24(29(22)40(3)4)15-21-16-25-30(41(5)6)33-28(35(45)37(25,46)34(44)26(21)32(27)43)36(38-48-33)47-18-19-10-8-7-9-11-19/h7-14,21,25,30,42-43,46H,15-18H2,1-6H3/t21-,25-,30-,37-/m0/s1
• InChIKey: MDRAYYFNRCKZIB-YFRIENEASA-N
• XLogP: 4.50
• TPSA: 139.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione?

The IUPAC name of (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione (CID 53260065) is (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione.

What is the SMILES notation for (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione?

The canonical SMILES for (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione is CN(C)Cc1ccc2c(N(C)C)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.

What is the InChIKey of (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione?

The InChIKey is MDRAYYFNRCKZIB-YFRIENEASA-N. The full InChI is InChI=1S/C37H40N4O7/c1-39(2)17-20-12-13-22-23(14-20)31(42)27-24(29(22)40(3)4)15-21-16-25-30(41(5)6)33-28(35(45)37(25,46)34(44)26(21)32(27)43)36(38-48-33)47-18-19-10-8-7-9-11-19/h7-14,21,25,30,42-43,46H,15-18H2,1-6H3/t21-,25-,30-,37-/m0/s1.

What are the key properties of (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione?

(14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione has a molecular weight of 652.75 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,16S,17S,24S)-11,17-bis(dimethylamino)-7-[(dimethylamino)methyl]-2,4,24-trihydroxy-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5(10),6,8,11,18(22),20-octaene-23,25-dione is sourced from PubChem (CID 53260065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).