[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate

C33H40N2O2 — CID 174344443

IUPAC[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate
SMILESC[C@]12CCC(CNOC(=O)Cc3ccccc3)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C33H40N2O2/c1-32-16-14-24(21-35-37-31(36)20-23-7-4-3-5-8-23)19-26(32)10-11-27-29-13-12-28(25-9-6-18-34-22-25)33(29,2)17-15-30(27)32/h3-9,12,18-19,22,24,27,29-30,35H,10-11,13-17,20-21H2,1-2H3/t24?,27-,29+,30+,32+,33-/m1/s1
InChIKeyDBIGUXQOGYHMIB-DEEQLPEGSA-N
MW496.70 g/mol
LogP6.94
Rot. Bonds6

About [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate

[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate (PubChem CID 174344443) has the molecular formula C33H40N2O2 and a molecular weight of 496.70 g/mol. Its IUPAC name is [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate.

Molecular Properties

Compound Name[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate
PubChem CID174344443
Molecular FormulaC33H40N2O2
Molecular Weight496.70 g/mol
Exact Mass496.31
IUPAC Name[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate
SMILESC[C@]12CCC(CNOC(=O)Cc3ccccc3)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C33H40N2O2/c1-32-16-14-24(21-35-37-31(36)20-23-7-4-3-5-8-23)19-26(32)10-11-27-29-13-12-28(25-9-6-18-34-22-25)33(29,2)17-15-30(27)32/h3-9,12,18-19,22,24,27,29-30,35H,10-11,13-17,20-21H2,1-2H3/t24?,27-,29+,30+,32+,33-/m1/s1
InChIKeyDBIGUXQOGYHMIB-DEEQLPEGSA-N
XLogP6.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate with MolForge

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Related Compounds

[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino] acetate
CID 174344704
[1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]propylamino] 3-(methylamino)propanoate
CID 174344096
[(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-(benzylamino)-2-oxoethyl] [(9S)-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 144987360
(2S)-2-[4-[[5-[[(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]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid
CID 130286497
[[(8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]amino] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 174344793
[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
[(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,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] 7-(hydroxyamino)-7-oxoheptanoate
CID 171038019
(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
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

Frequently Asked Questions

What is the IUPAC name of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate?
The IUPAC name of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate (CID 174344443) is [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate.
What is the SMILES notation for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate?
The canonical SMILES for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate is C[C@]12CCC(CNOC(=O)Cc3ccccc3)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate?
The InChIKey is DBIGUXQOGYHMIB-DEEQLPEGSA-N. The full InChI is InChI=1S/C33H40N2O2/c1-32-16-14-24(21-35-37-31(36)20-23-7-4-3-5-8-23)19-26(32)10-11-27-29-13-12-28(25-9-6-18-34-22-25)33(29,2)17-15-30(27)32/h3-9,12,18-19,22,24,27,29-30,35H,10-11,13-17,20-21H2,1-2H3/t24?,27-,29+,30+,32+,33-/m1/s1.
What are the key properties of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate?
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate has a molecular weight of 496.70 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methylamino] 2-phenylacetate is sourced from PubChem (CID 174344443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).