(6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H41NO6 — CID 142474576

About (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 142474576) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 142474576
• Molecular Formula: C32H41NO6
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.29
• IUPAC Name: (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCC[C@@H]1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)COc2ccc(NC)cc2)O1
• InChI: InChI=1S/C32H41NO6/c1-5-6-28-38-27-16-24-23-12-7-19-15-21(34)13-14-30(19,2)29(23)25(35)17-31(24,3)32(27,39-28)26(36)18-37-22-10-8-20(33-4)9-11-22/h8-11,13-15,23-25,27-29,33,35H,5-7,12,16-18H2,1-4H3/t23?,24?,25?,27?,28-,29?,30?,31?,32?/m1/s1
• InChIKey: YWBYJHJOXVNGDN-OMFMSYKKSA-N
• XLogP: 4.85
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 142474576) is (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC[C@@H]1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)COc2ccc(NC)cc2)O1.

What is the InChIKey of (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is YWBYJHJOXVNGDN-OMFMSYKKSA-N. The full InChI is InChI=1S/C32H41NO6/c1-5-6-28-38-27-16-24-23-12-7-19-15-21(34)13-14-30(19,2)29(23)25(35)17-31(24,3)32(27,39-28)26(36)18-37-22-10-8-20(33-4)9-11-22/h8-11,13-15,23-25,27-29,33,35H,5-7,12,16-18H2,1-4H3/t23?,24?,25?,27?,28-,29?,30?,31?,32?/m1/s1.

What are the key properties of (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 535.68 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-11-hydroxy-9,13-dimethyl-8-[2-[4-(methylamino)phenoxy]acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 142474576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).