1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C23H34Cl2FNO3 — CID 131736474

IUPAC1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]12.NC(=O)OC(CCl)CCl
InChIInChI=1S/C19H27FO.C4H7Cl2NO2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21;5-1-3(2-6)9-4(7)8/h6,13-16H,3-5,7-11H2,1-2H3;3H,1-2H2,(H2,7,8)/t13-,14+,15+,16-,18+,19+;/m1./s1
InChIKeyQRTGRKYPWUZCIK-XQBLSDRJSA-N
MW462.43 g/mol
LogP5.78
Rot. Bonds3

About 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 131736474) has the molecular formula C23H34Cl2FNO3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID131736474
Molecular FormulaC23H34Cl2FNO3
Molecular Weight462.43 g/mol
Exact Mass461.19
IUPAC Name1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]12.NC(=O)OC(CCl)CCl
InChIInChI=1S/C19H27FO.C4H7Cl2NO2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21;5-1-3(2-6)9-4(7)8/h6,13-16H,3-5,7-11H2,1-2H3;3H,1-2H2,(H2,7,8)/t13-,14+,15+,16-,18+,19+;/m1./s1
InChIKeyQRTGRKYPWUZCIK-XQBLSDRJSA-N
XLogP5.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-16-carbaldehyde
CID 56975095
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
(3S,8R,9S,10R,13S,14S,16S)-16-fluoro-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70403096
(8R,9R,10R,13S,14S)-16-fluoro-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67615892
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
(8R,9S,10R,13S,14S,16R)-13-ethyl-16-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154477206
(8R,9S,10R,13S,14S,16S)-16-fluoro-7-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 86591134
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;ethane
CID 142920034
(8R,9S,10R,13R,14S)-13-(2-fluoroethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68867270
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 131736474) is 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCCCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]12.NC(=O)OC(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is QRTGRKYPWUZCIK-XQBLSDRJSA-N. The full InChI is InChI=1S/C19H27FO.C4H7Cl2NO2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21;5-1-3(2-6)9-4(7)8/h6,13-16H,3-5,7-11H2,1-2H3;3H,1-2H2,(H2,7,8)/t13-,14+,15+,16-,18+,19+;/m1./s1.
What are the key properties of 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 462.43 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl carbamate;(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 131736474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).