(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C27H40N2O6S — CID 86635558

IUPAC(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](SC3CCNC3)CC1/C(=N\O)C[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/C23H36N2O2S.C4H4O4/c1-22-8-5-14(28-15-7-10-24-13-15)11-19(22)20(25-27)12-16-17-3-4-21(26)23(17,2)9-6-18(16)22;5-3(6)1-2-4(7)8/h14-19,24,27H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b25-20-;2-1+/t14-,15?,16+,17+,18+,19?,22-,23+;/m1./s1
InChIKeyOBLTVHWXEVJOBC-FEHZOJBMSA-N
MW520.69 g/mol
LogP4.21
Rot. Bonds4

About (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 86635558) has the molecular formula C27H40N2O6S and a molecular weight of 520.69 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID86635558
Molecular FormulaC27H40N2O6S
Molecular Weight520.69 g/mol
Exact Mass520.26
IUPAC Name(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H](SC3CCNC3)CC1/C(=N\O)C[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/C23H36N2O2S.C4H4O4/c1-22-8-5-14(28-15-7-10-24-13-15)11-19(22)20(25-27)12-16-17-3-4-21(26)23(17,2)9-6-18(16)22;5-3(6)1-2-4(7)8/h14-19,24,27H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b25-20-;2-1+/t14-,15?,16+,17+,18+,19?,22-,23+;/m1./s1
InChIKeyOBLTVHWXEVJOBC-FEHZOJBMSA-N
XLogP4.21
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
CID 87725564
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 91604929
[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 172962005
(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725902
(3R,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]sulfanyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 69009321
(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87725963
(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
(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
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(Z)-2-piperidin-4-ylethenyl]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;formic acid
CID 69072832

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 86635558) is (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H](SC3CCNC3)CC1/C(=N\O)C[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;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is OBLTVHWXEVJOBC-FEHZOJBMSA-N. The full InChI is InChI=1S/C23H36N2O2S.C4H4O4/c1-22-8-5-14(28-15-7-10-24-13-15)11-19(22)20(25-27)12-16-17-3-4-21(26)23(17,2)9-6-18(16)22;5-3(6)1-2-4(7)8/h14-19,24,27H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b25-20-;2-1+/t14-,15?,16+,17+,18+,19?,22-,23+;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 520.69 g/mol, XLogP of 4.21, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 86635558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).