[(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

C30H40N2O2 — CID 145087943

IUPAC[(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
SMILESCN1CCC(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4C3CC[C@]3(C)C(c5cccnc5)=CC[C@H]43)C2)C1
InChIInChI=1S/C30H40N2O2/c1-29-13-10-23(34-28(33)21-12-16-32(3)19-21)17-22(29)6-7-24-26-9-8-25(20-5-4-15-31-18-20)30(26,2)14-11-27(24)29/h4-6,8,15,18,21,23-24,26-27H,7,9-14,16-17,19H2,1-3H3/t21?,23-,24-,26+,27?,29-,30+/m0/s1
InChIKeyDATGTXSFFLZPNZ-MEJLWWRBSA-N
MW460.66 g/mol
LogP5.90
Rot. Bonds3

About [(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

[(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 (PubChem CID 145087943) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID145087943
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Name[(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
SMILESCN1CCC(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4C3CC[C@]3(C)C(c5cccnc5)=CC[C@H]43)C2)C1
InChIInChI=1S/C30H40N2O2/c1-29-13-10-23(34-28(33)21-12-16-32(3)19-21)17-22(29)6-7-24-26-9-8-25(20-5-4-15-31-18-20)30(26,2)14-11-27(24)29/h4-6,8,15,18,21,23-24,26-27H,7,9-14,16-17,19H2,1-3H3/t21?,23-,24-,26+,27?,29-,30+/m0/s1
InChIKeyDATGTXSFFLZPNZ-MEJLWWRBSA-N
XLogP5.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
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] propanoate
CID 144878648
(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
[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
(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
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate
CID 76830940
1-chloroethyl [(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] carbonate
CID 174790052
[(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] (2S)-2-amino-3-methylbutanoate
CID 118523770
[(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] N,N-diethylcarbamate
CID 76902363
[(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;ethanesulfonic acid
CID 75201460
[(3S,10R,13S)-13-methyl-17-pyridin-3-yl-10-(trideuteriomethyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959469

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1CCC(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4C3CC[C@]3(C)C(c5cccnc5)=CC[C@H]43)C2)C1.
What is the InChIKey of [(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?
The InChIKey is DATGTXSFFLZPNZ-MEJLWWRBSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-29-13-10-23(34-28(33)21-12-16-32(3)19-21)17-22(29)6-7-24-26-9-8-25(20-5-4-15-31-18-20)30(26,2)14-11-27(24)29/h4-6,8,15,18,21,23-24,26-27H,7,9-14,16-17,19H2,1-3H3/t21?,23-,24-,26+,27?,29-,30+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.66 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 145087943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).