[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate

C34H49F2NO6 — CID 159145479

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate (PubChem CID 159145479) has the molecular formula C34H49F2NO6 and a molecular weight of 605.76 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate
• PubChem CID: 159145479
• Molecular Formula: C34H49F2NO6
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.35
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate
• SMILES: C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4OC(CCC)O[C@@]4(C(=O)COC(=O)CCCN(C)C(C)C)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C34H49F2NO6/c1-8-10-30-42-28-17-22-23-16-25(35)24-15-21(4)12-13-31(24,5)33(23,36)26(38)18-32(22,6)34(28,43-30)27(39)19-41-29(40)11-9-14-37(7)20(2)3/h12-13,15,20,22-23,25-26,28,30,38H,4,8-11,14,16-19H2,1-3,5-7H3/t22-,23-,25-,26-,28+,30?,31-,32-,33-,34+/m0/s1
• InChIKey: KAPFTWZATMABBX-HFAIQDJFSA-N
• XLogP: 5.42
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate (CID 159145479) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate is C=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@H]4OC(CCC)O[C@@]4(C(=O)COC(=O)CCCN(C)C(C)C)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate?

The InChIKey is KAPFTWZATMABBX-HFAIQDJFSA-N. The full InChI is InChI=1S/C34H49F2NO6/c1-8-10-30-42-28-17-22-23-16-25(35)24-15-21(4)12-13-31(24,5)33(23,36)26(38)18-32(22,6)34(28,43-30)27(39)19-41-29(40)11-9-14-37(7)20(2)3/h12-13,15,20,22-23,25-26,28,30,38H,4,8-11,14,16-19H2,1-3,5-7H3/t22-,23-,25-,26-,28+,30?,31-,32-,33-,34+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate?

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate has a molecular weight of 605.76 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-[methyl(propan-2-yl)amino]butanoate is sourced from PubChem (CID 159145479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).