(E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate

C22H31NO5 — CID 161495556

IUPAC(E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate
SMILESNC[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25N.C4H4O4.H2O/c19-12-18-10-3-6-17(18)16-8-7-13-4-1-2-5-14(13)15(16)9-11-18;5-3(6)1-2-4(7)8;/h1-2,4-5,15-17H,3,6-12,19H2;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;/t15-,16-,17+,18+;;/m1../s1
InChIKeyWGDOWWWYPHQNFV-DLJPHWSMSA-N
MW389.49 g/mol
LogP2.76
Rot. Bonds3

About (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate

(E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate (PubChem CID 161495556) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate
PubChem CID161495556
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name(E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate
SMILESNC[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25N.C4H4O4.H2O/c19-12-18-10-3-6-17(18)16-8-7-13-4-1-2-5-14(13)15(16)9-11-18;5-3(6)1-2-4(7)8;/h1-2,4-5,15-17H,3,6-12,19H2;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;/t15-,16-,17+,18+;;/m1../s1
InChIKeyWGDOWWWYPHQNFV-DLJPHWSMSA-N
XLogP2.76
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 53325101
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
[[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbonyl]amino]sulfamic acid
CID 68616826
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile
CID 67804104
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
2-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)acetamide
CID 142945036
1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 69102242
(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 68861135
13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 22596813
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
(12aS)-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromen-2-one
CID 58655476

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate?
The IUPAC name of (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate (CID 161495556) is (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate.
What is the SMILES notation for (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate?
The canonical SMILES for (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate is NC[C@@]12CCC[C@H]1[C@@H]1CCc3ccccc3[C@H]1CC2.O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate?
The InChIKey is WGDOWWWYPHQNFV-DLJPHWSMSA-N. The full InChI is InChI=1S/C18H25N.C4H4O4.H2O/c19-12-18-10-3-6-17(18)16-8-7-13-4-1-2-5-14(13)15(16)9-11-18;5-3(6)1-2-4(7)8;/h1-2,4-5,15-17H,3,6-12,19H2;1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;/t15-,16-,17+,18+;;/m1../s1.
What are the key properties of (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate?
(E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate has a molecular weight of 389.49 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[(8R,9S,13R,14S)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanamine;hydrate is sourced from PubChem (CID 161495556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).