(3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C27H43F3O2 — CID 176721062

IUPAC(3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES[2H]C([2H])([2H])[C@]1(O)CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CC[C@](C)(O)C(F)(F)F)C1
InChIInChI=1S/C27H43F3O2/c1-17(10-13-26(5,32)27(28,29)30)20-8-9-21-19-7-6-18-16-23(2,31)14-15-24(18,3)22(19)11-12-25(20,21)4/h6,17,19-22,31-32H,7-16H2,1-5H3/t17-,19?,20-,21?,22?,23+,24+,25-,26+/m1/s1/i2D3
InChIKeyBVBRUQYHUXKZMQ-XXKCWYPPSA-N
MW459.65 g/mol
LogP7.05
Rot. Bonds5

About (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 176721062) has the molecular formula C27H43F3O2 and a molecular weight of 459.65 g/mol. Its IUPAC name is (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID176721062
Molecular FormulaC27H43F3O2
Molecular Weight459.65 g/mol
Exact Mass459.34
IUPAC Name(3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES[2H]C([2H])([2H])[C@]1(O)CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CC[C@](C)(O)C(F)(F)F)C1
InChIInChI=1S/C27H43F3O2/c1-17(10-13-26(5,32)27(28,29)30)20-8-9-21-19-7-6-18-16-23(2,31)14-15-24(18,3)22(19)11-12-25(20,21)4/h6,17,19-22,31-32H,7-16H2,1-5H3/t17-,19?,20-,21?,22?,23+,24+,25-,26+/m1/s1/i2D3
InChIKeyBVBRUQYHUXKZMQ-XXKCWYPPSA-N
XLogP7.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13R,17R)-7,7-dideuterio-3,10,13-trimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176721059
(3S,10R,13R,17R)-17-(5-hydroxy-5-methyloctan-2-yl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167213776
6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
CID 138510830
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methyloct-7-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 86303163
(3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-methylheptane-1,3-diol
CID 86304710
(3S,8S,9S,10R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhept-6-en-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138510864
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclobutyl-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166972986
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 86303622
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-7,7-difluoro-5-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135209399
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-olate
CID 172574910
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxan-4-yl)hexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 152907352

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 176721062) is (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is [2H]C([2H])([2H])[C@]1(O)CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CC[C@](C)(O)C(F)(F)F)C1.
What is the InChIKey of (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BVBRUQYHUXKZMQ-XXKCWYPPSA-N. The full InChI is InChI=1S/C27H43F3O2/c1-17(10-13-26(5,32)27(28,29)30)20-8-9-21-19-7-6-18-16-23(2,31)14-15-24(18,3)22(19)11-12-25(20,21)4/h6,17,19-22,31-32H,7-16H2,1-5H3/t17-,19?,20-,21?,22?,23+,24+,25-,26+/m1/s1/i2D3.
What are the key properties of (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 459.65 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,17R)-10,13-dimethyl-3-(trideuteriomethyl)-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 176721062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).