(9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol

C31H39NO4 — CID 163659759

About (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol

(9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol (PubChem CID 163659759) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol.

Molecular Properties

• Compound Name: (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol
• PubChem CID: 163659759
• Molecular Formula: C31H39NO4
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.29
• IUPAC Name: (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol
• SMILES: COc1ccc2c(c1O)C13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@](OC)(C3)[C@@H](COc1ccccc1)C2
• InChI: InChI=1S/C31H39NO4/c1-34-25-11-10-22-16-26-29-12-13-31(35-2,23(17-29)19-36-24-6-4-3-5-7-24)20-30(29,27(22)28(25)33)14-15-32(26)18-21-8-9-21/h3-7,10-11,21,23,26,33H,8-9,12-20H2,1-2H3/t23-,26-,29-,30?,31+/m1/s1
• InChIKey: ITJQHISABMDVMV-QZEMSPRZSA-N
• XLogP: 5.33
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol?

The IUPAC name of (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol (CID 163659759) is (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol.

What is the SMILES notation for (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol?

The canonical SMILES for (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol is COc1ccc2c(c1O)C13CCN(CC4CC4)[C@H](C2)[C@]12CC[C@](OC)(C3)[C@@H](COc1ccccc1)C2.

What is the InChIKey of (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol?

The InChIKey is ITJQHISABMDVMV-QZEMSPRZSA-N. The full InChI is InChI=1S/C31H39NO4/c1-34-25-11-10-22-16-26-29-12-13-31(35-2,23(17-29)19-36-24-6-4-3-5-7-24)20-30(29,27(22)28(25)33)14-15-32(26)18-21-8-9-21/h3-7,10-11,21,23,26,33H,8-9,12-20H2,1-2H3/t23-,26-,29-,30?,31+/m1/s1.

What are the key properties of (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol?

(9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol has a molecular weight of 489.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,12R,13S)-17-(cyclopropylmethyl)-4,13-dimethoxy-12-(phenoxymethyl)-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-3-ol is sourced from PubChem (CID 163659759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).