(14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione

C38H40N4O7 — CID 53259909

About (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione

(14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione (PubChem CID 53259909) has the molecular formula C38H40N4O7 and a molecular weight of 664.76 g/mol. Its IUPAC name is (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione.

Molecular Properties

• Compound Name: (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione
• PubChem CID: 53259909
• Molecular Formula: C38H40N4O7
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.29
• IUPAC Name: (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione
• SMILES: CN(C)C1CN(Cc2ccc3cc4c(c(O)c3c2)C(O)=C2C(=O)[C@]3(O)C(=O)c5c(OCc6ccccc6)noc5[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1
• InChI: InChI=1S/C38H40N4O7/c1-40(2)25-17-42(18-25)16-21-10-11-22-13-23-14-24-15-27-31(41(3)4)34-30(37(39-49-34)48-19-20-8-6-5-7-9-20)36(46)38(27,47)35(45)29(24)33(44)28(23)32(43)26(22)12-21/h5-13,24-25,27,31,43-44,47H,14-19H2,1-4H3/t24-,27-,31-,38-/m0/s1
• InChIKey: JFAYTRVGWXUZFS-FRWFAKJKSA-N
• XLogP: 4.12
• TPSA: 139.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	4.12
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)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione?

The IUPAC name of (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione (CID 53259909) is (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione.

What is the SMILES notation for (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione?

The canonical SMILES for (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione is CN(C)C1CN(Cc2ccc3cc4c(c(O)c3c2)C(O)=C2C(=O)[C@]3(O)C(=O)c5c(OCc6ccccc6)noc5[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)C1.

What is the InChIKey of (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione?

The InChIKey is JFAYTRVGWXUZFS-FRWFAKJKSA-N. The full InChI is InChI=1S/C38H40N4O7/c1-40(2)25-17-42(18-25)16-21-10-11-22-13-23-14-24-15-27-31(41(3)4)34-30(37(39-49-34)48-19-20-8-6-5-7-9-20)36(46)38(27,47)35(45)29(24)33(44)28(23)32(43)26(22)12-21/h5-13,24-25,27,31,43-44,47H,14-19H2,1-4H3/t24-,27-,31-,38-/m0/s1.

What are the key properties of (14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione?

(14R,16S,17S,24S)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione has a molecular weight of 664.76 g/mol, XLogP of 4.12, 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)-17-(dimethylamino)-7-[[3-(dimethylamino)azetidin-1-yl]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(12),4,6,8,10,18(22),20-octaene-23,25-dione is sourced from PubChem (CID 53259909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).