[(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate

C41H53ClN2O17 — CID 89103558

IUPAC[(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate
SMILESCOc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCON(O)O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C41H53ClN2O17/c1-25-20-30-29-12-11-27-22-28(45)15-16-38(27,2)40(29,42)33(46)23-39(30,3)41(25,61-36(49)8-7-19-59-44(53)54)34(47)24-57-37(50)60-31-13-9-26(21-32(31)55-4)10-14-35(48)56-17-5-6-18-58-43(51)52/h9-10,13-16,21-22,25,29-30,33,46,51-54H,5-8,11-12,17-20,23-24H2,1-4H3/b14-10+/t25?,29?,30?,33-,38?,39-,40-,41-/m0/s1
InChIKeyYMNNATBWHDHUAL-BKJVIPATSA-N
MW881.32 g/mol
LogP5.09
Rot. Bonds19

About [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate

[(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate (PubChem CID 89103558) has the molecular formula C41H53ClN2O17 and a molecular weight of 881.32 g/mol. Its IUPAC name is [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate.

Molecular Properties

Compound Name[(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate
PubChem CID89103558
Molecular FormulaC41H53ClN2O17
Molecular Weight881.32 g/mol
Exact Mass880.30
IUPAC Name[(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate
SMILESCOc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCON(O)O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
InChIInChI=1S/C41H53ClN2O17/c1-25-20-30-29-12-11-27-22-28(45)15-16-38(27,2)40(29,42)33(46)23-39(30,3)41(25,61-36(49)8-7-19-59-44(53)54)34(47)24-57-37(50)60-31-13-9-26(21-32(31)55-4)10-14-35(48)56-17-5-6-18-58-43(51)52/h9-10,13-16,21-22,25,29-30,33,46,51-54H,5-8,11-12,17-20,23-24H2,1-4H3/b14-10+/t25?,29?,30?,33-,38?,39-,40-,41-/m0/s1
InChIKeyYMNNATBWHDHUAL-BKJVIPATSA-N
XLogP5.09
TPSA257.59 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.32
LogP ≤ 55.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate with MolForge

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Related Compounds

[(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-methyl-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenoxy]carbonyloxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-nitrooxyhexanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;4-nitrooxybutyl 4-[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
CID 123360942
[(8S,9R,10S,13S,14S,17R)-17-(2-butanoyloxyacetyl)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70348881
[17-[2-[4-(2-amino-3-oxo-3-pentoxypropyl)phenoxy]carbonyloxyacetyl]-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 90989632
[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate
CID 22813729
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 21700
[(9R,10S,11S,13S,16S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44633243
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate
CID 22813699
[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-17-(2-ethoxycarbonyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22813738
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 67924439
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate;propanoic acid;hydrate
CID 66592976
4-[2-[(8S,10S,11S,13S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-[6-(dihydroxyamino)oxyhexanoylamino]-4-oxobutanoic acid
CID 89246546

Frequently Asked Questions

What is the IUPAC name of [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate?
The IUPAC name of [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate (CID 89103558) is [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate.
What is the SMILES notation for [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate?
The canonical SMILES for [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate is COc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCON(O)O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate?
The InChIKey is YMNNATBWHDHUAL-BKJVIPATSA-N. The full InChI is InChI=1S/C41H53ClN2O17/c1-25-20-30-29-12-11-27-22-28(45)15-16-38(27,2)40(29,42)33(46)23-39(30,3)41(25,61-36(49)8-7-19-59-44(53)54)34(47)24-57-37(50)60-31-13-9-26(21-32(31)55-4)10-14-35(48)56-17-5-6-18-58-43(51)52/h9-10,13-16,21-22,25,29-30,33,46,51-54H,5-8,11-12,17-20,23-24H2,1-4H3/b14-10+/t25?,29?,30?,33-,38?,39-,40-,41-/m0/s1.
What are the key properties of [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate?
[(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate has a molecular weight of 881.32 g/mol, XLogP of 5.09, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,11S,13S,17R)-9-chloro-17-[2-[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonyloxyacetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate is sourced from PubChem (CID 89103558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).