(1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C33H41F2NO6 — CID 146634614

About (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 146634614) has the molecular formula C33H41F2NO6 and a molecular weight of 585.69 g/mol. Its IUPAC name is (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 146634614
• Molecular Formula: C33H41F2NO6
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.29
• IUPAC Name: (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C[C@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@@]3(C)[C@@]2(C)C[C@H]2CN(Cc4ccc(OC(F)F)cc4)O[C@]23C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
• InChI: InChI=1S/C33H41F2NO6/c1-19-12-25-30(3)14-21-17-36(16-20-6-8-23(9-7-20)41-28(34)35)42-33(21,27(40)18-37)31(30,4)15-26(39)32(25,5)29(2)11-10-22(38)13-24(19)29/h6-11,13,19,21,25-26,28,37,39H,12,14-18H2,1-5H3/t19-,21-,25-,26-,29-,30-,31-,32+,33-/m0/s1
• InChIKey: KNEUMFJXGSGCER-MDIGGHCLSA-N
• XLogP: 4.87
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 146634614) is (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@H]1C[C@@H]2[C@](C)([C@@H](O)C[C@@]3(C)[C@@]2(C)C[C@H]2CN(Cc4ccc(OC(F)F)cc4)O[C@]23C(=O)CO)[C@@]2(C)C=CC(=O)C=C12.

What is the InChIKey of (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is KNEUMFJXGSGCER-MDIGGHCLSA-N. The full InChI is InChI=1S/C33H41F2NO6/c1-19-12-25-30(3)14-21-17-36(16-20-6-8-23(9-7-20)41-28(34)35)42-33(21,27(40)18-37)31(30,4)15-26(39)32(25,5)29(2)11-10-22(38)13-24(19)29/h6-11,13,19,21,25-26,28,37,39H,12,14-18H2,1-5H3/t19-,21-,25-,26-,29-,30-,31-,32+,33-/m0/s1.

What are the key properties of (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 585.69 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,8R,9S,11S,12S,13S,19S)-6-[[4-(difluoromethoxy)phenyl]methyl]-11-hydroxy-8-(2-hydroxyacetyl)-2,9,12,13,19-pentamethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 146634614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).