4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate

C35H45F3O4 — CID 66859795

IUPAC4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCC1CC(O)(C(F)(F)F)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C35H45F3O4/c1-32(2,3)31(39)41-19-9-8-12-25-21-34(40,35(36,37)38)33(4)18-17-28-27-16-14-26(42-22-23-10-6-5-7-11-23)20-24(27)13-15-29(28)30(25)33/h5-7,10-11,14,16,20,25,28-30,40H,8-9,12-13,15,17-19,21-22H2,1-4H3/t25?,28-,29-,30+,33+,34?/m1/s1
InChIKeyMKLHGEHVRYMZGK-CZCLIQKWSA-N
MW586.74 g/mol
LogP8.40
Rot. Bonds8

About 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate

4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate (PubChem CID 66859795) has the molecular formula C35H45F3O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate
PubChem CID66859795
Molecular FormulaC35H45F3O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Name4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCCC1CC(O)(C(F)(F)F)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C35H45F3O4/c1-32(2,3)31(39)41-19-9-8-12-25-21-34(40,35(36,37)38)33(4)18-17-28-27-16-14-26(42-22-23-10-6-5-7-11-23)20-24(27)13-15-29(28)30(25)33/h5-7,10-11,14,16,20,25,28-30,40H,8-9,12-13,15,17-19,21-22H2,1-4H3/t25?,28-,29-,30+,33+,34?/m1/s1
InChIKeyMKLHGEHVRYMZGK-CZCLIQKWSA-N
XLogP8.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate
CID 66858598
ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate
CID 143047610
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate
CID 143047621
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66624083
4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butanoic acid
CID 140560703
diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate
CID 21018230
(8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87668825
methyl 3-(17-methoxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl)propanoate
CID 123259454
4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 66859246

Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate?
The IUPAC name of 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate (CID 66859795) is 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate.
What is the SMILES notation for 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate?
The canonical SMILES for 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCC1CC(O)(C(F)(F)F)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12.
What is the InChIKey of 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate?
The InChIKey is MKLHGEHVRYMZGK-CZCLIQKWSA-N. The full InChI is InChI=1S/C35H45F3O4/c1-32(2,3)31(39)41-19-9-8-12-25-21-34(40,35(36,37)38)33(4)18-17-28-27-16-14-26(42-22-23-10-6-5-7-11-23)20-24(27)13-15-29(28)30(25)33/h5-7,10-11,14,16,20,25,28-30,40H,8-9,12-13,15,17-19,21-22H2,1-4H3/t25?,28-,29-,30+,33+,34?/m1/s1.
What are the key properties of 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate?
4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate has a molecular weight of 586.74 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,13S,14S)-17-hydroxy-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 66859795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).