(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H46N2O7 — CID 154643685

About (1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 154643685) has the molecular formula C32H46N2O7 and a molecular weight of 570.73 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-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,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 154643685
• Molecular Formula: C32H46N2O7
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.33
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC2CCCCN2C(=O)CN)O1
• InChI: InChI=1S/C32H46N2O7/c1-4-7-28-40-25-15-22-21-10-9-19-14-20(35)11-12-30(19,2)29(21)23(36)16-31(22,3)32(25,41-28)24(37)18-39-27-8-5-6-13-34(27)26(38)17-33/h11-12,14,21-23,25,27-29,36H,4-10,13,15-18,33H2,1-3H3/t21-,22-,23-,25+,27?,28?,29+,30-,31-,32+/m0/s1
• InChIKey: HOBWYPUNXAHDQD-AXLWSARYSA-N
• XLogP: 3.04
• TPSA: 128.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-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,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 154643685) is (1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-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,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-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,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC2CCCCN2C(=O)CN)O1.

What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is HOBWYPUNXAHDQD-AXLWSARYSA-N. The full InChI is InChI=1S/C32H46N2O7/c1-4-7-28-40-25-15-22-21-10-9-19-14-20(35)11-12-30(19,2)29(21)23(36)16-31(22,3)32(25,41-28)24(37)18-39-27-8-5-6-13-34(27)26(38)17-33/h11-12,14,21-23,25,27-29,36H,4-10,13,15-18,33H2,1-3H3/t21-,22-,23-,25+,27?,28?,29+,30-,31-,32+/m0/s1.

What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-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 570.73 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,11S,12S,13R)-8-[2-[1-(2-aminoacetyl)piperidin-2-yl]oxyacetyl]-11-hydroxy-9,13-dimethyl-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 154643685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).