(1S,4R,8S,9S,11S,12S,13R)-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 166809339

About (1S,4R,8S,9S,11S,12S,13R)-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

(1S,4R,8S,9S,11S,12S,13R)-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 166809339) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is (1S,4R,8S,9S,11S,12S,13R)-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: (1S,4R,8S,9S,11S,12S,13R)-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: 166809339
• Molecular Formula: C32H41NO6
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.29
• IUPAC Name: (1S,4R,8S,9S,11S,12S,13R)-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: CCCC1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(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+/m0/s1
• InChIKey: YWBYJHJOXVNGDN-NZSQOWFWSA-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 (1S,4R,8S,9S,11S,12S,13R)-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 (1S,4R,8S,9S,11S,12S,13R)-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 166809339) is (1S,4R,8S,9S,11S,12S,13R)-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 (1S,4R,8S,9S,11S,12S,13R)-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 (1S,4R,8S,9S,11S,12S,13R)-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 CCCC1O[C@@H]2CC3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC)cc2)O1.

What is the InChIKey of (1S,4R,8S,9S,11S,12S,13R)-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-NZSQOWFWSA-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+/m0/s1.

What are the key properties of (1S,4R,8S,9S,11S,12S,13R)-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?

(1S,4R,8S,9S,11S,12S,13R)-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 (1S,4R,8S,9S,11S,12S,13R)-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 166809339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).