(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C27H46F2 — CID 11036983

IUPAC(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46F2/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-27(28,29)16-15-25(20,4)24(21)13-14-26(22,23)5/h18-24H,6-17H2,1-5H3/t19-,20?,21+,22-,23+,24+,25+,26-/m1/s1
InChIKeyIJSHKUPVYYIHCL-LBSJJPSCSA-N
MW408.66 g/mol
LogP8.74
Rot. Bonds5

About (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 11036983) has the molecular formula C27H46F2 and a molecular weight of 408.66 g/mol. Its IUPAC name is (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID11036983
Molecular FormulaC27H46F2
Molecular Weight408.66 g/mol
Exact Mass408.36
IUPAC Name(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46F2/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-27(28,29)16-15-25(20,4)24(21)13-14-26(22,23)5/h18-24H,6-17H2,1-5H3/t19-,20?,21+,22-,23+,24+,25+,26-/m1/s1
InChIKeyIJSHKUPVYYIHCL-LBSJJPSCSA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 11036983) is (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is IJSHKUPVYYIHCL-LBSJJPSCSA-N. The full InChI is InChI=1S/C27H46F2/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-27(28,29)16-15-25(20,4)24(21)13-14-26(22,23)5/h18-24H,6-17H2,1-5H3/t19-,20?,21+,22-,23+,24+,25+,26-/m1/s1.
What are the key properties of (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 408.66 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 11036983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).