3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol

C34H43NO5 — CID 66825336

About 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol

3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol (PubChem CID 66825336) has the molecular formula C34H43NO5 and a molecular weight of 545.72 g/mol. Its IUPAC name is 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol
• PubChem CID: 66825336
• Molecular Formula: C34H43NO5
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.31
• IUPAC Name: 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol
• SMILES: CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(CC(O)CO)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
• InChI: InChI=1S/C34H43NO5/c1-38-34-12-11-32(17-26(34)21-39-20-23-5-3-2-4-6-23)28-16-24-9-10-25(15-27(37)19-36)30-29(24)33(32,31(34)40-30)13-14-35(28)18-22-7-8-22/h2-6,9-10,22,26-28,31,36-37H,7-8,11-21H2,1H3/t26-,27?,28-,31-,32-,33+,34-/m1/s1
• InChIKey: DNZIHUHZJDFVAD-JVYJWSHXSA-N
• XLogP: 4.02
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• 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	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol?

The IUPAC name of 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol (CID 66825336) is 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol.

What is the SMILES notation for 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol?

The canonical SMILES for 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol is CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(CC(O)CO)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.

What is the InChIKey of 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol?

The InChIKey is DNZIHUHZJDFVAD-JVYJWSHXSA-N. The full InChI is InChI=1S/C34H43NO5/c1-38-34-12-11-32(17-26(34)21-39-20-23-5-3-2-4-6-23)28-16-24-9-10-25(15-27(37)19-36)30-29(24)33(32,31(34)40-30)13-14-35(28)18-22-7-8-22/h2-6,9-10,22,26-28,31,36-37H,7-8,11-21H2,1H3/t26-,27?,28-,31-,32-,33+,34-/m1/s1.

What are the key properties of 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol?

3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol has a molecular weight of 545.72 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol is sourced from PubChem (CID 66825336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).