(2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol

C32H39NO4 — CID 162661351

About (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol

(2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol (PubChem CID 162661351) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol
• PubChem CID: 162661351
• Molecular Formula: C32H39NO4
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.29
• IUPAC Name: (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol
• SMILES: CCO[C@]12C=CC3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(OC)c5c4[C@]3(CCN1C)[C@@H]2O5
• InChI: InChI=1S/C32H39NO4/c1-5-36-32-16-15-30(20-24(32)29(2,34)14-13-21-9-7-6-8-10-21)25-19-22-11-12-23(35-4)27-26(22)31(30,28(32)37-27)17-18-33(25)3/h6-12,15-16,24-25,28,34H,5,13-14,17-20H2,1-4H3/t24-,25-,28+,29+,30?,31-,32-/m1/s1
• InChIKey: VXENAPWINWDWPB-ISCYJZRZSA-N
• XLogP: 4.69
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol?

The IUPAC name of (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol (CID 162661351) is (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol.

What is the SMILES notation for (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol?

The canonical SMILES for (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol is CCO[C@]12C=CC3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(OC)c5c4[C@]3(CCN1C)[C@@H]2O5.

What is the InChIKey of (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol?

The InChIKey is VXENAPWINWDWPB-ISCYJZRZSA-N. The full InChI is InChI=1S/C32H39NO4/c1-5-36-32-16-15-30(20-24(32)29(2,34)14-13-21-9-7-6-8-10-21)25-19-22-11-12-23(35-4)27-26(22)31(30,28(32)37-27)17-18-33(25)3/h6-12,15-16,24-25,28,34H,5,13-14,17-20H2,1-4H3/t24-,25-,28+,29+,30?,31-,32-/m1/s1.

What are the key properties of (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol?

(2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol has a molecular weight of 501.67 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-4-phenylbutan-2-ol is sourced from PubChem (CID 162661351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).