6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate

About 6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate

6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate (PubChem CID 172538162) has the molecular formula C31H44FNO8 and a molecular weight of 577.69 g/mol. Its IUPAC name is 6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate.

Molecular Properties

Compound Name	6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
PubChem CID	172538162
Molecular Formula	C31H44FNO8
Molecular Weight	577.69 g/mol
Exact Mass	577.31
IUPAC Name	6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
SMILES	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)OCCCCCCN)O1
InChI	InChI=1S/C31H44FNO8/c1-27(2)40-25-16-22-21-10-9-19-15-20(34)11-12-28(19,3)30(21,32)23(35)17-29(22,4)31(25,41-27)24(36)18-39-26(37)38-14-8-6-5-7-13-33/h11-12,15,21-23,25,35H,5-10,13-14,16-18,33H2,1-4H3/t21-,22-,23-,25+,28-,29-,30-,31+/m0/s1
InChIKey	KENHSVZJIUISAE-VNMNGIOUSA-N
XLogP	4.10
TPSA	134.38 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate (CID 172538162) is 6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate.

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

The canonical SMILES for 6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)OCCCCCCN)O1.

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

The InChIKey is KENHSVZJIUISAE-VNMNGIOUSA-N. The full InChI is InChI=1S/C31H44FNO8/c1-27(2)40-25-16-22-21-10-9-19-15-20(34)11-12-28(19,3)30(21,32)23(35)17-29(22,4)31(25,41-27)24(36)18-39-26(37)38-14-8-6-5-7-13-33/h11-12,15,21-23,25,35H,5-10,13-14,16-18,33H2,1-4H3/t21-,22-,23-,25+,28-,29-,30-,31+/m0/s1.

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

6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate has a molecular weight of 577.69 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminohexyl [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate is sourced from PubChem (CID 172538162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).