[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate

C27H37FN2O10 — CID 89250133

IUPAC[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)CNC(=O)OCCCON(O)O
InChIInChI=1S/C27H37FN2O10/c1-25-13-22(33)27(28)19(5-4-16-12-17(31)8-9-26(16,27)2)18(25)6-7-20(25)21(32)15-39-23(34)14-29-24(35)38-10-3-11-40-30(36)37/h8-9,12,18-20,22,33,36-37H,3-7,10-11,13-15H2,1-2H3,(H,29,35)/t18?,19-,20?,22-,25-,26-,27?/m0/s1
InChIKeyUKPHAUYDMFEKCN-QQUOKOCCSA-N
MW568.60 g/mol
LogP2.21
Rot. Bonds10

About [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate

[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate (PubChem CID 89250133) has the molecular formula C27H37FN2O10 and a molecular weight of 568.60 g/mol. Its IUPAC name is [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate.

Molecular Properties

Compound Name[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate
PubChem CID89250133
Molecular FormulaC27H37FN2O10
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC Name[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)CNC(=O)OCCCON(O)O
InChIInChI=1S/C27H37FN2O10/c1-25-13-22(33)27(28)19(5-4-16-12-17(31)8-9-26(16,27)2)18(25)6-7-20(25)21(32)15-39-23(34)14-29-24(35)38-10-3-11-40-30(36)37/h8-9,12,18-20,22,33,36-37H,3-7,10-11,13-15H2,1-2H3,(H,29,35)/t18?,19-,20?,22-,25-,26-,27?/m0/s1
InChIKeyUKPHAUYDMFEKCN-QQUOKOCCSA-N
XLogP2.21
TPSA171.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate with MolForge

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Related Compounds

4-(dihydroxyamino)oxybutyl 2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]ethyl carbonate
CID 89250194
[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]acetate
CID 89250236
[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate
CID 89250245
[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]benzoyl]amino]-3-hydroxypropanoate
CID 89250214
1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminobutanedioate
CID 89250125
[2-[(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate
CID 89031277
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate
CID 89031264
[2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate
CID 89250216
[2-[(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] 6-(dihydroxyamino)oxyhexanoate
CID 89141334
[2-(6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 77474008
[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 57076879
4-(dihydroxyamino)oxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate
CID 89079928

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate?
The IUPAC name of [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate (CID 89250133) is [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate.
What is the SMILES notation for [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate?
The canonical SMILES for [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate is C[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)CNC(=O)OCCCON(O)O.
What is the InChIKey of [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate?
The InChIKey is UKPHAUYDMFEKCN-QQUOKOCCSA-N. The full InChI is InChI=1S/C27H37FN2O10/c1-25-13-22(33)27(28)19(5-4-16-12-17(31)8-9-26(16,27)2)18(25)6-7-20(25)21(32)15-39-23(34)14-29-24(35)38-10-3-11-40-30(36)37/h8-9,12,18-20,22,33,36-37H,3-7,10-11,13-15H2,1-2H3,(H,29,35)/t18?,19-,20?,22-,25-,26-,27?/m0/s1.
What are the key properties of [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate?
[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate has a molecular weight of 568.60 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(dihydroxyamino)oxypropoxycarbonylamino]acetate is sourced from PubChem (CID 89250133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).