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

IUPAC2-[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
SMILESCOC1=C2C3=C(CC4[C@@]56C3(CCN4CC7CC7)[C@@H](O2)[C@@](CC5)([C@H](C6)COCC8=CC=C(C=C8)CCO)OC)C=C1
InChIInChI=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
InChIKeyAKORONGWZPUQSX-DYBLGEHJSA-N
MW545.70 g/mol
LogP4.90
Rot. Bonds10

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 545.70 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 Name2-[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 CID118630087
Molecular FormulaC34H43NO5
Molecular Weight545.70 g/mol
Exact Mass545.31
IUPAC Name2-[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
SMILESCOC1=C2C3=C(CC4[C@@]56C3(CCN4CC7CC7)[C@@H](O2)[C@@](CC5)([C@H](C6)COCC8=CC=C(C=C8)CCO)OC)C=C1
InChIInChI=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
InChIKeyAKORONGWZPUQSX-DYBLGEHJSA-N
XLogP4.90
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity935

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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 COC1=C2C3=C(CC4[C@@]56C3(CCN4CC7CC7)[C@@H](O2)[C@@](CC5)([C@H](C6)COCC8=CC=C(C=C8)CCO)OC)C=C1.
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 545.70 g/mol, XLogP of 4.90, 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).