[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate

C29H40FNO7S — CID 167147582

About [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate

[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate (PubChem CID 167147582) has the molecular formula C29H40FNO7S and a molecular weight of 565.70 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate
• PubChem CID: 167147582
• Molecular Formula: C29H40FNO7S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(C)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCCS)O1
• InChI: InChI=1S/C29H40FNO7S/c1-5-6-24-37-23-13-17-18-12-20(30)19-11-16(32)7-8-26(19,2)28(18,4)21(33)14-27(17,3)29(23,38-24)22(34)15-36-25(35)31-9-10-39/h7-8,11,17-18,20-21,23-24,33,39H,5-6,9-10,12-15H2,1-4H3,(H,31,35)/t17-,18-,20-,21-,23+,24?,26-,27-,28+,29+/m0/s1
• InChIKey: RMMQZBHWCQXIEY-VROHBAKXSA-N
• XLogP: 3.72
• TPSA: 111.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate (CID 167147582) is [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(C)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCCS)O1.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate?

The InChIKey is RMMQZBHWCQXIEY-VROHBAKXSA-N. The full InChI is InChI=1S/C29H40FNO7S/c1-5-6-24-37-23-13-17-18-12-20(30)19-11-16(32)7-8-26(19,2)28(18,4)21(33)14-27(17,3)29(23,38-24)22(34)15-36-25(35)31-9-10-39/h7-8,11,17-18,20-21,23-24,33,39H,5-6,9-10,12-15H2,1-4H3,(H,31,35)/t17-,18-,20-,21-,23+,24?,26-,27-,28+,29+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate?

[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate has a molecular weight of 565.70 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-9,12,13-trimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 167147582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).