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

C32H49FO — CID 175925634

IUPAC(6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol
SMILESC[C@H](CCCC(C)(O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H49FO/c1-22(10-9-20-32(4,34)28-12-5-6-13-29(28)33)25-16-17-26-24-15-14-23-11-7-8-19-30(23,2)27(24)18-21-31(25,26)3/h5-6,12-13,22-27,34H,7-11,14-21H2,1-4H3/t22-,23-,24+,25-,26+,27+,30+,31-,32?/m1/s1
InChIKeyLBMJYJUWEVBNNG-KWCZQZNMSA-N
MW468.74 g/mol
LogP8.89
Rot. Bonds6

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

(6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol (PubChem CID 175925634) has the molecular formula C32H49FO and a molecular weight of 468.74 g/mol. Its IUPAC name is (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol
PubChem CID175925634
Molecular FormulaC32H49FO
Molecular Weight468.74 g/mol
Exact Mass468.38
IUPAC Name(6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol
SMILESC[C@H](CCCC(C)(O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H49FO/c1-22(10-9-20-32(4,34)28-12-5-6-13-29(28)33)25-16-17-26-24-15-14-23-11-7-8-19-30(23,2)27(24)18-21-31(25,26)3/h5-6,12-13,22-27,34H,7-11,14-21H2,1-4H3/t22-,23-,24+,25-,26+,27+,30+,31-,32?/m1/s1
InChIKeyLBMJYJUWEVBNNG-KWCZQZNMSA-N
XLogP8.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol
CID 142116135
(4S)-4-[(5R,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 124897386
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5,5-dimethylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 137455564
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-(trihydroxymethyl)heptanoic acid
CID 71352640
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-phenylpentan-1-one
CID 141065738
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-ol
CID 141445319
(4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-thiol
CID 144664040
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol?
The IUPAC name of (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol (CID 175925634) is (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol.
What is the SMILES notation for (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol?
The canonical SMILES for (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol is C[C@H](CCCC(C)(O)c1ccccc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol?
The InChIKey is LBMJYJUWEVBNNG-KWCZQZNMSA-N. The full InChI is InChI=1S/C32H49FO/c1-22(10-9-20-32(4,34)28-12-5-6-13-29(28)33)25-16-17-26-24-15-14-23-11-7-8-19-30(23,2)27(24)18-21-31(25,26)3/h5-6,12-13,22-27,34H,7-11,14-21H2,1-4H3/t22-,23-,24+,25-,26+,27+,30+,31-,32?/m1/s1.
What are the key properties of (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol?
(6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol has a molecular weight of 468.74 g/mol, XLogP of 8.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-fluorophenyl)heptan-2-ol is sourced from PubChem (CID 175925634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).