(E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid

C35H46N2O6 — CID 174868631

IUPAC(E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)CC1[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C31H42N2O2.C4H4O4/c1-30-13-10-20(28-18-21(29(34)35)12-16-33(28)3)17-23(30)6-7-24-26-9-8-25(22-5-4-15-32-19-22)31(26,2)14-11-27(24)30;5-3(6)1-2-4(7)8/h4-6,8,15,19-21,24,26-28H,7,9-14,16-18H2,1-3H3,(H,34,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21?,24-,26-,27-,28?,30-,31+;/m0./s1
InChIKeyGMBLBYXMBKEOKL-HTROXQPPSA-N
MW590.76 g/mol
LogP6.16
Rot. Bonds5

About (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid

(E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid (PubChem CID 174868631) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid
PubChem CID174868631
Molecular FormulaC35H46N2O6
Molecular Weight590.76 g/mol
Exact Mass590.34
IUPAC Name(E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid
SMILESCN1CCC(C(=O)O)CC1[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C31H42N2O2.C4H4O4/c1-30-13-10-20(28-18-21(29(34)35)12-16-33(28)3)17-23(30)6-7-24-26-9-8-25(22-5-4-15-32-19-22)31(26,2)14-11-27(24)30;5-3(6)1-2-4(7)8/h4-6,8,15,19-21,24,26-28H,7,9-14,16-18H2,1-3H3,(H,34,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21?,24-,26-,27-,28?,30-,31+;/m0./s1
InChIKeyGMBLBYXMBKEOKL-HTROXQPPSA-N
XLogP6.16
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

1-(cyclopropylmethyl)-2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]piperidine-4-carboxylic acid
CID 174790214
(E)-but-2-enedioic acid;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87055578
[(3S,8R,10R,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-methylpyrrolidine-3-carboxylate
CID 145087943
acetic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 118519968
[(9S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-pyridin-3-ylpiperidine-4-carboxylate
CID 145087929
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
1-O-tert-butyl 3-O-[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3S)-pyrrolidine-1,3-dicarboxylate
CID 121368668
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71312701
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid?
The IUPAC name of (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid (CID 174868631) is (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid is CN1CCC(C(=O)O)CC1[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid?
The InChIKey is GMBLBYXMBKEOKL-HTROXQPPSA-N. The full InChI is InChI=1S/C31H42N2O2.C4H4O4/c1-30-13-10-20(28-18-21(29(34)35)12-16-33(28)3)17-23(30)6-7-24-26-9-8-25(22-5-4-15-32-19-22)31(26,2)14-11-27(24)30;5-3(6)1-2-4(7)8/h4-6,8,15,19-21,24,26-28H,7,9-14,16-18H2,1-3H3,(H,34,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21?,24-,26-,27-,28?,30-,31+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid?
(E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid has a molecular weight of 590.76 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-1-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 174868631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).