(2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate

C27H33FN2O4 — CID 118618047

IUPAC(2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate
SMILESC[C@]12CC[C@H](OC(=O)OCC(N)=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CCC12F
InChIInChI=1S/C27H33FN2O4/c1-25-10-7-19(34-24(32)33-16-23(29)31)14-18(25)5-6-22-21(25)8-11-26(2)20(9-12-27(22,26)28)17-4-3-13-30-15-17/h3-5,9,13,15,19,21-22H,6-8,10-12,14,16H2,1-2H3,(H2,29,31)/t19-,21-,22+,25-,26+,27?/m0/s1
InChIKeyHGWWVBAEUAJTGJ-MVPMLOKFSA-N
MW468.57 g/mol
LogP5.14
Rot. Bonds4

About (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate

(2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 118618047) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate
PubChem CID118618047
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name(2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate
SMILESC[C@]12CC[C@H](OC(=O)OCC(N)=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CCC12F
InChIInChI=1S/C27H33FN2O4/c1-25-10-7-19(34-24(32)33-16-23(29)31)14-18(25)5-6-22-21(25)8-11-26(2)20(9-12-27(22,26)28)17-4-3-13-30-15-17/h3-5,9,13,15,19,21-22H,6-8,10-12,14,16H2,1-2H3,(H2,29,31)/t19-,21-,22+,25-,26+,27?/m0/s1
InChIKeyHGWWVBAEUAJTGJ-MVPMLOKFSA-N
XLogP5.14
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13R,14R)-3-acetyloxy-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-14-yl]-methylidyneazanium
CID 163445664
[(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] ethyl carbonate sulfate
CID 86293617
[(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] 2-ethoxyethyl carbonate
CID 174790043
[(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] 2,4-diamino-4-oxobutanoate
CID 76902935
[(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] ethyl carbonate phosphate
CID 86293991
(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
[(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
(2,2-dimethyl-1,3-dioxan-5-yl)methyl [(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 174790141
benzoic acid;[(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] ethyl carbonate
CID 86293610
[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] (2R)-2-amino-3-sulfanylpropanoate
CID 118523852

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate?
The IUPAC name of (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate (CID 118618047) is (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate.
What is the SMILES notation for (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate?
The canonical SMILES for (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate is C[C@]12CC[C@H](OC(=O)OCC(N)=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CCC12F.
What is the InChIKey of (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate?
The InChIKey is HGWWVBAEUAJTGJ-MVPMLOKFSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-25-10-7-19(34-24(32)33-16-23(29)31)14-18(25)5-6-22-21(25)8-11-26(2)20(9-12-27(22,26)28)17-4-3-13-30-15-17/h3-5,9,13,15,19,21-22H,6-8,10-12,14,16H2,1-2H3,(H2,29,31)/t19-,21-,22+,25-,26+,27?/m0/s1.
What are the key properties of (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate?
(2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 468.57 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) [(3S,8R,9S,10R,13R)-14-fluoro-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 118618047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).