(3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C20H31FO2 — CID 155395414

IUPAC(3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC[C@H]1CC[C@]2(F)C3CC[C@]4(C)C(=O)CCC4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C20H31FO2/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-14-11-13(12-23-2)7-10-20(14,17)21/h13-17H,3-12H2,1-2H3/t13-,14+,15-,16?,17?,19-,20+/m0/s1
InChIKeyXSKHLQSKLDYLPR-BPJKFUDMSA-N
MW322.46 g/mol
LogP4.56
Rot. Bonds2

About (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 155395414) has the molecular formula C20H31FO2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID155395414
Molecular FormulaC20H31FO2
Molecular Weight322.46 g/mol
Exact Mass322.23
IUPAC Name(3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCOC[C@H]1CC[C@]2(F)C3CC[C@]4(C)C(=O)CCC4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C20H31FO2/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-14-11-13(12-23-2)7-10-20(14,17)21/h13-17H,3-12H2,1-2H3/t13-,14+,15-,16?,17?,19-,20+/m0/s1
InChIKeyXSKHLQSKLDYLPR-BPJKFUDMSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
(5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 130378610
(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
(3R,5S)-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 45043834
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(5R,8S,9S,10S,13S,14S)-1-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 71270794
(3R,10S)-10,13-dimethyl-3-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163908363
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
2-[(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]acetaldehyde
CID 86738322
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 101282088
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11668523

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 155395414) is (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is COC[C@H]1CC[C@]2(F)C3CC[C@]4(C)C(=O)CCC4[C@@H]3CC[C@@H]2C1.
What is the InChIKey of (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is XSKHLQSKLDYLPR-BPJKFUDMSA-N. The full InChI is InChI=1S/C20H31FO2/c1-19-9-8-17-15(16(19)5-6-18(19)22)4-3-14-11-13(12-23-2)7-10-20(14,17)21/h13-17H,3-12H2,1-2H3/t13-,14+,15-,16?,17?,19-,20+/m0/s1.
What are the key properties of (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 322.46 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,10R,13S)-10-fluoro-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 155395414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).