(1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile

C38H38N4O7 — CID 142027860

About (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile

(1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile (PubChem CID 142027860) has the molecular formula C38H38N4O7 and a molecular weight of 662.74 g/mol. Its IUPAC name is (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile.

Molecular Properties

• Compound Name: (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile
• PubChem CID: 142027860
• Molecular Formula: C38H38N4O7
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.27
• IUPAC Name: (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)CC[C@@](C#N)(CN4C)N1[C@H]3CN1C(=O)c3ccccc3C1=O)OCO2
• InChI: InChI=1S/C38H38N4O7/c1-6-13-47-33-21(3)34-35(49-19-48-34)29-25(33)15-26-30-28-22(14-20(2)32(46-5)31(28)43)11-12-38(17-39,18-40(30)4)42(26)27(29)16-41-36(44)23-9-7-8-10-24(23)37(41)45/h6-10,14,26-27,30,43H,1,11-13,15-16,18-19H2,2-5H3/t26?,27-,30-,38+/m0/s1
• InChIKey: CJIYVUNWBHKAMV-TUHYRNJISA-N
• XLogP: 4.77
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile?

The IUPAC name of (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile (CID 142027860) is (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile.

What is the SMILES notation for (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile?

The canonical SMILES for (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)CC[C@@](C#N)(CN4C)N1[C@H]3CN1C(=O)c3ccccc3C1=O)OCO2.

What is the InChIKey of (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile?

The InChIKey is CJIYVUNWBHKAMV-TUHYRNJISA-N. The full InChI is InChI=1S/C38H38N4O7/c1-6-13-47-33-21(3)34-35(49-19-48-34)29-25(33)15-26-30-28-22(14-20(2)32(46-5)31(28)43)11-12-38(17-39,18-40(30)4)42(26)27(29)16-41-36(44)23-9-7-8-10-24(23)37(41)45/h6-10,14,26-27,30,43H,1,11-13,15-16,18-19H2,2-5H3/t26?,27-,30-,38+/m0/s1.

What are the key properties of (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile?

(1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile has a molecular weight of 662.74 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,15R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-17-hydroxy-18-methoxy-10,19,25-trimethyl-11-prop-2-enoxy-6,8-dioxa-2,25-diazahexacyclo[13.8.2.02,14.04,12.05,9.016,21]pentacosa-4,9,11,16(21),17,19-hexaene-1-carbonitrile is sourced from PubChem (CID 142027860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).