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

C29H42F3NO2 — CID 147363304

IUPAC(3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C(F)(F)F)nc4)CC[C@@H]32)C1
InChIInChI=1S/C29H42F3NO2/c1-18(14-19-4-9-26(33-16-19)29(30,31)32)24-7-8-25-23-6-5-20-15-28(34,17-35-3)13-11-21(20)22(23)10-12-27(24,25)2/h4,9,16,18,20-25,34H,5-8,10-15,17H2,1-3H3/t18-,20-,21+,22-,23-,24-,25+,27-,28-/m1/s1
InChIKeyDHRJHUIWCFFNNE-BDDNRKASSA-N
MW493.65 g/mol
LogP6.93
Rot. Bonds5

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

(3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 147363304) has the molecular formula C29H42F3NO2 and a molecular weight of 493.65 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID147363304
Molecular FormulaC29H42F3NO2
Molecular Weight493.65 g/mol
Exact Mass493.32
IUPAC Name(3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C(F)(F)F)nc4)CC[C@@H]32)C1
InChIInChI=1S/C29H42F3NO2/c1-18(14-19-4-9-26(33-16-19)29(30,31)32)24-7-8-25-23-6-5-20-15-28(34,17-35-3)13-11-21(20)22(23)10-12-27(24,25)2/h4,9,16,18,20-25,34H,5-8,10-15,17H2,1-3H3/t18-,20-,21+,22-,23-,24-,25+,27-,28-/m1/s1
InChIKeyDHRJHUIWCFFNNE-BDDNRKASSA-N
XLogP6.93
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 147363304) is (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)Cc4ccc(C(F)(F)F)nc4)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is DHRJHUIWCFFNNE-BDDNRKASSA-N. The full InChI is InChI=1S/C29H42F3NO2/c1-18(14-19-4-9-26(33-16-19)29(30,31)32)24-7-8-25-23-6-5-20-15-28(34,17-35-3)13-11-21(20)22(23)10-12-27(24,25)2/h4,9,16,18,20-25,34H,5-8,10-15,17H2,1-3H3/t18-,20-,21+,22-,23-,24-,25+,27-,28-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 493.65 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13R,14S,17R)-3-(methoxymethyl)-13-methyl-17-[(2R)-1-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 147363304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).