[(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone

C32H37NO5 — CID 158265416

About [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone

[(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone (PubChem CID 158265416) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone
• PubChem CID: 158265416
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone
• SMILES: CO[C@]12C=C[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C(=O)c1ccccc1)[C@H]2O5
• InChI: InChI=1S/C32H37NO5/c1-28(2,3)29(4,36)22-18-30-13-14-32(22,37-5)27-31(30)15-16-33(26(35)19-9-7-6-8-10-19)23(30)17-20-11-12-21(34)25(38-27)24(20)31/h6-14,22-23,27,34,36H,15-18H2,1-5H3/t22-,23-,27-,29+,30-,31+,32-/m1/s1
• InChIKey: CUIXSLSWDGWMOL-GBWWJKROSA-N
• XLogP: 4.62
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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 [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone?

The IUPAC name of [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone (CID 158265416) is [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone.

What is the SMILES notation for [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone?

The canonical SMILES for [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone is CO[C@]12C=C[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C(=O)c1ccccc1)[C@H]2O5.

What is the InChIKey of [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone?

The InChIKey is CUIXSLSWDGWMOL-GBWWJKROSA-N. The full InChI is InChI=1S/C32H37NO5/c1-28(2,3)29(4,36)22-18-30-13-14-32(22,37-5)27-31(30)15-16-33(26(35)19-9-7-6-8-10-19)23(30)17-20-11-12-21(34)25(38-27)24(20)31/h6-14,22-23,27,34,36H,15-18H2,1-5H3/t22-,23-,27-,29+,30-,31+,32-/m1/s1.

What are the key properties of [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone?

[(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone has a molecular weight of 515.65 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6R,14R,15R,19R)-11-hydroxy-19-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-5-yl]-phenylmethanone is sourced from PubChem (CID 158265416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).