(2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone

C28H39FO2 — CID 146408408

IUPAC(2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
SMILESCOC[C@]12CC[C@H](C)CC1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1ccccc1F
InChIInChI=1S/C28H39FO2/c1-18-12-15-28(17-31-3)19(16-18)8-9-20-22-10-11-24(27(22,2)14-13-23(20)28)26(30)21-6-4-5-7-25(21)29/h4-7,18-20,22-24H,8-17H2,1-3H3/t18-,19?,20-,22?,23?,24+,27-,28+/m0/s1
InChIKeyNIOGUVXHVGWTQM-FIBPFZLZSA-N
MW426.62 g/mol
LogP6.93
Rot. Bonds4

About (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone

(2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone (PubChem CID 146408408) has the molecular formula C28H39FO2 and a molecular weight of 426.62 g/mol. Its IUPAC name is (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
PubChem CID146408408
Molecular FormulaC28H39FO2
Molecular Weight426.62 g/mol
Exact Mass426.29
IUPAC Name(2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
SMILESCOC[C@]12CC[C@H](C)CC1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1ccccc1F
InChIInChI=1S/C28H39FO2/c1-18-12-15-28(17-31-3)19(16-18)8-9-20-22-10-11-24(27(22,2)14-13-23(20)28)26(30)21-6-4-5-7-25(21)29/h4-7,18-20,22-24H,8-17H2,1-3H3/t18-,19?,20-,22?,23?,24+,27-,28+/m0/s1
InChIKeyNIOGUVXHVGWTQM-FIBPFZLZSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone (CID 146408408) is (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone is COC[C@]12CC[C@H](C)CC1CC[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1ccccc1F.
What is the InChIKey of (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone?
The InChIKey is NIOGUVXHVGWTQM-FIBPFZLZSA-N. The full InChI is InChI=1S/C28H39FO2/c1-18-12-15-28(17-31-3)19(16-18)8-9-20-22-10-11-24(27(22,2)14-13-23(20)28)26(30)21-6-4-5-7-25(21)29/h4-7,18-20,22-24H,8-17H2,1-3H3/t18-,19?,20-,22?,23?,24+,27-,28+/m0/s1.
What are the key properties of (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone?
(2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone has a molecular weight of 426.62 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone is sourced from PubChem (CID 146408408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).