(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

C27H38N2O7 — CID 87653108

IUPAC(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
SMILESC[C@]12CCC(=NO[C@H]3CCNC3)CC1CC(=O)[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/C23H34N2O3.C4H4O4/c1-22-8-5-15(25-28-16-7-10-24-13-16)11-14(22)12-19(26)21-17-3-4-20(27)23(17,2)9-6-18(21)22;5-3(6)1-2-4(7)8/h14,16-18,21,24H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14?,16-,17-,18-,21-,22-,23-;/m0./s1
InChIKeyHTJHAQDLLYVMNE-LSVVFYIASA-N
MW502.61 g/mol
LogP3.22
Rot. Bonds4

About (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

(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 (PubChem CID 87653108) has the molecular formula C27H38N2O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87653108
Molecular FormulaC27H38N2O7
Molecular Weight502.61 g/mol
Exact Mass502.27
IUPAC Name(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
SMILESC[C@]12CCC(=NO[C@H]3CCNC3)CC1CC(=O)[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/C23H34N2O3.C4H4O4/c1-22-8-5-15(25-28-16-7-10-24-13-16)11-14(22)12-19(26)21-17-3-4-20(27)23(17,2)9-6-18(21)22;5-3(6)1-2-4(7)8/h14,16-18,21,24H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14?,16-,17-,18-,21-,22-,23-;/m0./s1
InChIKeyHTJHAQDLLYVMNE-LSVVFYIASA-N
XLogP3.22
TPSA142.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.22
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=NO[C@H]3CCNC3)CC1CC(=O)[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-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione?
The InChIKey is HTJHAQDLLYVMNE-LSVVFYIASA-N. The full InChI is InChI=1S/C23H34N2O3.C4H4O4/c1-22-8-5-15(25-28-16-7-10-24-13-16)11-14(22)12-19(26)21-17-3-4-20(27)23(17,2)9-6-18(21)22;5-3(6)1-2-4(7)8/h14,16-18,21,24H,3-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14?,16-,17-,18-,21-,22-,23-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 502.61 g/mol, XLogP of 3.22, 4 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-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 87653108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).