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

C29H41FN2O11 — CID 89250194

IUPAC4-(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
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)NCCOC(=O)OCCCCON(O)O
InChIInChI=1S/C29H41FN2O11/c1-27-16-24(35)29(30)21(6-5-18-15-19(33)9-10-28(18,29)2)20(27)7-8-22(27)23(34)17-42-25(36)31-11-14-41-26(37)40-12-3-4-13-43-32(38)39/h9-10,15,20-22,24,35,38-39H,3-8,11-14,16-17H2,1-2H3,(H,31,36)/t20?,21-,22?,24-,27-,28-,29?/m0/s1
InChIKeyVKXRLOGXIXSHLL-PCFZMBFVSA-N
MW612.65 g/mol
LogP3.21
Rot. Bonds12

About 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

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 (PubChem CID 89250194) has the molecular formula C29H41FN2O11 and a molecular weight of 612.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID89250194
Molecular FormulaC29H41FN2O11
Molecular Weight612.65 g/mol
Exact Mass612.27
IUPAC Name4-(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
SMILESC[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)NCCOC(=O)OCCCCON(O)O
InChIInChI=1S/C29H41FN2O11/c1-27-16-24(35)29(30)21(6-5-18-15-19(33)9-10-28(18,29)2)20(27)7-8-22(27)23(34)17-42-25(36)31-11-14-41-26(37)40-12-3-4-13-43-32(38)39/h9-10,15,20-22,24,35,38-39H,3-8,11-14,16-17H2,1-2H3,(H,31,36)/t20?,21-,22?,24-,27-,28-,29?/m0/s1
InChIKeyVKXRLOGXIXSHLL-PCFZMBFVSA-N
XLogP3.21
TPSA181.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
3-[6-(dihydroxyamino)oxyhexanoyloxy]-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]propanoic acid
CID 89250181
[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
4-(dihydroxyamino)oxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16R,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 89031344
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
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
3,4-dinitrooxybutyl 2-[[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-oxoethoxy]carbonylamino]ethyl carbonate
CID 59483658
[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
6-[[2-(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]carbonylamino]hexyl (4-nitrophenyl) carbonate
CID 20736483
[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] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate
CID 89079924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)NCCOC(=O)OCCCCON(O)O.
What is the InChIKey of 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?
The InChIKey is VKXRLOGXIXSHLL-PCFZMBFVSA-N. The full InChI is InChI=1S/C29H41FN2O11/c1-27-16-24(35)29(30)21(6-5-18-15-19(33)9-10-28(18,29)2)20(27)7-8-22(27)23(34)17-42-25(36)31-11-14-41-26(37)40-12-3-4-13-43-32(38)39/h9-10,15,20-22,24,35,38-39H,3-8,11-14,16-17H2,1-2H3,(H,31,36)/t20?,21-,22?,24-,27-,28-,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 612.65 g/mol, XLogP of 3.21, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89250194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).