3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol

C28H43F3O3 — CID 134451704

IUPAC3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
SMILESC[C@H](CCC1(O)CCOC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43F3O3/c1-18(8-11-26(32)14-15-34-17-26)21-6-7-22-20-5-4-19-16-27(33,28(29,30)31)13-12-24(19,2)23(20)9-10-25(21,22)3/h4,18,20-23,32-33H,5-17H2,1-3H3/t18-,20+,21-,22+,23+,24+,25-,26?,27+/m1/s1
InChIKeyBXTMQKBYPBVTGZ-DFUIMSDGSA-N
MW484.64 g/mol
LogP6.43
Rot. Bonds4

About 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol

3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol (PubChem CID 134451704) has the molecular formula C28H43F3O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
PubChem CID134451704
Molecular FormulaC28H43F3O3
Molecular Weight484.64 g/mol
Exact Mass484.32
IUPAC Name3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol
SMILESC[C@H](CCC1(O)CCOC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H43F3O3/c1-18(8-11-26(32)14-15-34-17-26)21-6-7-22-20-5-4-19-16-27(33,28(29,30)31)13-12-24(19,2)23(20)9-10-25(21,22)3/h4,18,20-23,32-33H,5-17H2,1-3H3/t18-,20+,21-,22+,23+,24+,25-,26?,27+/m1/s1
InChIKeyBXTMQKBYPBVTGZ-DFUIMSDGSA-N
XLogP6.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol?
The IUPAC name of 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol (CID 134451704) is 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol.
What is the SMILES notation for 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol?
The canonical SMILES for 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol is C[C@H](CCC1(O)CCOC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol?
The InChIKey is BXTMQKBYPBVTGZ-DFUIMSDGSA-N. The full InChI is InChI=1S/C28H43F3O3/c1-18(8-11-26(32)14-15-34-17-26)21-6-7-22-20-5-4-19-16-27(33,28(29,30)31)13-12-24(19,2)23(20)9-10-25(21,22)3/h4,18,20-23,32-33H,5-17H2,1-3H3/t18-,20+,21-,22+,23+,24+,25-,26?,27+/m1/s1.
What are the key properties of 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol?
3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol has a molecular weight of 484.64 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol is sourced from PubChem (CID 134451704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).