2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione

C29H29IN2O5 — CID 89340230

About 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione

2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione (PubChem CID 89340230) has the molecular formula C29H29IN2O5 and a molecular weight of 612.46 g/mol. Its IUPAC name is 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione
• PubChem CID: 89340230
• Molecular Formula: C29H29IN2O5
• Molecular Weight: 612.46 g/mol
• Exact Mass: 612.11
• IUPAC Name: 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione
• SMILES: Cc1ccc(O)c2c1[C@]13CC4[C@@H](N4CC4CC4)[C@]1(O)CC[C@@H](N1C(=O)c4ccc(CI)cc4C1=O)[C@@H]3O2
• InChI: InChI=1S/C29H29IN2O5/c1-14-2-7-21(33)23-22(14)28-11-20-24(31(20)13-15-3-4-15)29(28,36)9-8-19(25(28)37-23)32-26(34)17-6-5-16(12-30)10-18(17)27(32)35/h2,5-7,10,15,19-20,24-25,33,36H,3-4,8-9,11-13H2,1H3/t19-,20?,24-,25+,28+,29-,31?/m1/s1
• InChIKey: YPSHKUBRXINFSW-UGSYDBDCSA-N
• XLogP: 3.69
• TPSA: 90.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione?

The IUPAC name of 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione (CID 89340230) is 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione.

What is the SMILES notation for 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione?

The canonical SMILES for 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione is Cc1ccc(O)c2c1[C@]13CC4[C@@H](N4CC4CC4)[C@]1(O)CC[C@@H](N1C(=O)c4ccc(CI)cc4C1=O)[C@@H]3O2.

What is the InChIKey of 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione?

The InChIKey is YPSHKUBRXINFSW-UGSYDBDCSA-N. The full InChI is InChI=1S/C29H29IN2O5/c1-14-2-7-21(33)23-22(14)28-11-20-24(31(20)13-15-3-4-15)29(28,36)9-8-19(25(28)37-23)32-26(34)17-6-5-16(12-30)10-18(17)27(32)35/h2,5-7,10,15,19-20,24-25,33,36H,3-4,8-9,11-13H2,1H3/t19-,20?,24-,25+,28+,29-,31?/m1/s1.

What are the key properties of 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione?

2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione has a molecular weight of 612.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R,6S,9R,10R)-4-(cyclopropylmethyl)-6,13-dihydroxy-16-methyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-yl]-5-(iodomethyl)isoindole-1,3-dione is sourced from PubChem (CID 89340230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).