(E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate

C28H42N2O7 — CID 87656141

IUPAC(E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate
SMILESC[C@]12CCC(O/C=N\O[C@@H]3CCNC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H38N2O3.C4H4O4/c1-23-10-7-17(28-15-26-29-18-9-12-25-14-18)13-16(23)3-4-19-20-5-6-22(27)24(20,2)11-8-21(19)23;5-3(6)1-2-4(7)8/h15-21,25H,3-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b26-15-;2-1+/t16?,17?,18-,19+,20+,21+,23+,24+;/m1./s1
InChIKeyWKPZLDFVLYLYNP-RIAGOTHMSA-N
MW518.65 g/mol
LogP4.02
Rot. Bonds6

About (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate

(E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate (PubChem CID 87656141) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate
PubChem CID87656141
Molecular FormulaC28H42N2O7
Molecular Weight518.65 g/mol
Exact Mass518.30
IUPAC Name(E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate
SMILESC[C@]12CCC(O/C=N\O[C@@H]3CCNC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H38N2O3.C4H4O4/c1-23-10-7-17(28-15-26-29-18-9-12-25-14-18)13-16(23)3-4-19-20-5-6-22(27)24(20,2)11-8-21(19)23;5-3(6)1-2-4(7)8/h15-21,25H,3-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b26-15-;2-1+/t16?,17?,18-,19+,20+,21+,23+,24+;/m1./s1
InChIKeyWKPZLDFVLYLYNP-RIAGOTHMSA-N
XLogP4.02
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate with MolForge

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Related Compounds

[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate
CID 87656142
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 101282088
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
(E)-but-2-enedioic acid;(8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 87653108
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
(E)-but-2-enedioic acid;(1S,2R,5E,11R,12S,16S)-2,16-dimethyl-5-[(3R)-pyrrolidin-3-yl]oxyimino-8-oxatetracyclo[9.7.0.02,7.012,16]octadecane-9,15-dione
CID 87200780
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 22213454
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
(2R,3E,8R,9S,10S,13S,14S)-2-fluoro-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87574049
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate?
The IUPAC name of (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate (CID 87656141) is (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate.
What is the SMILES notation for (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate?
The canonical SMILES for (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate is C[C@]12CCC(O/C=N\O[C@@H]3CCNC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate?
The InChIKey is WKPZLDFVLYLYNP-RIAGOTHMSA-N. The full InChI is InChI=1S/C24H38N2O3.C4H4O4/c1-23-10-7-17(28-15-26-29-18-9-12-25-14-18)13-16(23)3-4-19-20-5-6-22(27)24(20,2)11-8-21(19)23;5-3(6)1-2-4(7)8/h15-21,25H,3-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b26-15-;2-1+/t16?,17?,18-,19+,20+,21+,23+,24+;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate?
(E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate has a molecular weight of 518.65 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (1Z)-N-[(3R)-pyrrolidin-3-yl]oxymethanimidate is sourced from PubChem (CID 87656141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).