2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol

C34H43NO5 — CID 118630087

About 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol

2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol (PubChem CID 118630087) has the molecular formula C34H43NO5 and a molecular weight of 545.72 g/mol. Its IUPAC name is 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol
• PubChem CID: 118630087
• Molecular Formula: C34H43NO5
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.31
• IUPAC Name: 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol
• SMILES: COc1ccc2c3c1O[C@@H]1C34CCN(CC3CC3)C(C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc(CCO)cc1)C2
• InChI: InChI=1S/C34H43NO5/c1-37-27-10-9-25-17-28-32-12-13-34(38-2,26(18-32)21-39-20-24-7-3-22(4-8-24)11-16-36)31-33(32,29(25)30(27)40-31)14-15-35(28)19-23-5-6-23/h3-4,7-10,23,26,28,31,36H,5-6,11-21H2,1-2H3/t26-,28?,31-,32-,33?,34-/m1/s1
• InChIKey: AKORONGWZPUQSX-DYBLGEHJSA-N
• XLogP: 4.67
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol?

The IUPAC name of 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol (CID 118630087) is 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol.

What is the SMILES notation for 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol?

The canonical SMILES for 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol is COc1ccc2c3c1O[C@@H]1C34CCN(CC3CC3)C(C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc(CCO)cc1)C2.

What is the InChIKey of 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol?

The InChIKey is AKORONGWZPUQSX-DYBLGEHJSA-N. The full InChI is InChI=1S/C34H43NO5/c1-37-27-10-9-25-17-28-32-12-13-34(38-2,26(18-32)21-39-20-24-7-3-22(4-8-24)11-16-36)31-33(32,29(25)30(27)40-31)14-15-35(28)19-23-5-6-23/h3-4,7-10,23,26,28,31,36H,5-6,11-21H2,1-2H3/t26-,28?,31-,32-,33?,34-/m1/s1.

What are the key properties of 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol?

2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol has a molecular weight of 545.72 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol is sourced from PubChem (CID 118630087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).