1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate

About 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate

1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate (PubChem CID 25259449) has the molecular formula C31H40FN3O15 and a molecular weight of 713.66 g/mol. Its IUPAC name is 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate.

Molecular Properties

Compound Name	1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate
PubChem CID	25259449
Molecular Formula	C31H40FN3O15
Molecular Weight	713.66 g/mol
Exact Mass	713.24
IUPAC Name	1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate
SMILES	CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)C2(C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])O1
InChI	InChI=1S/C31H40FN3O15/c1-28(2)48-24-9-18-17-8-20(32)19-7-15(36)5-6-29(19,3)26(17)22(37)11-30(18,4)31(24,50-28)23(38)14-45-25(39)10-21(33)27(40)46-12-16(49-35(43)44)13-47-34(41)42/h5-7,16-18,20-22,24,26,37H,8-14,33H2,1-4H3/t16?,17?,18?,20-,21?,22?,24+,26?,29-,30-,31?/m0/s1
InChIKey	PILGEPNUDFPQPK-SYJMKMESSA-N
XLogP	0.87
TPSA	256.19 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	13
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.66
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate?

The IUPAC name of 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate (CID 25259449) is 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate.

What is the SMILES notation for 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate?

The canonical SMILES for 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate is CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)C2(C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])O1.

What is the InChIKey of 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate?

The InChIKey is PILGEPNUDFPQPK-SYJMKMESSA-N. The full InChI is InChI=1S/C31H40FN3O15/c1-28(2)48-24-9-18-17-8-20(32)19-7-15(36)5-6-29(19,3)26(17)22(37)11-30(18,4)31(24,50-28)23(38)14-45-25(39)10-21(33)27(40)46-12-16(49-35(43)44)13-47-34(41)42/h5-7,16-18,20-22,24,26,37H,8-14,33H2,1-4H3/t16?,17?,18?,20-,21?,22?,24+,26?,29-,30-,31?/m0/s1.

What are the key properties of 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate?

1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate has a molecular weight of 713.66 g/mol, XLogP of 0.87, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,3-dinitrooxypropyl) 4-O-[2-[(4R,9S,11S,13R,19S)-19-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] 2-aminobutanedioate is sourced from PubChem (CID 25259449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).