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

C28H49FS — CID 154715557

IUPAC(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCS[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1F
InChIInChI=1S/C28H49FS/c1-18(2)8-7-9-19(3)22-12-13-23-21-11-10-20-16-26(30-6)25(29)17-28(20,5)24(21)14-15-27(22,23)4/h18-26H,7-17H2,1-6H3/t19?,20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeyRHZDXNCPDVMSCD-ULRMMQNYSA-N
MW436.77 g/mol
LogP8.79
Rot. Bonds6

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

(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 154715557) has the molecular formula C28H49FS and a molecular weight of 436.77 g/mol. Its IUPAC name is (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID154715557
Molecular FormulaC28H49FS
Molecular Weight436.77 g/mol
Exact Mass436.35
IUPAC Name(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCS[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1F
InChIInChI=1S/C28H49FS/c1-18(2)8-7-9-19(3)22-12-13-23-21-11-10-20-16-26(30-6)25(29)17-28(20,5)24(21)14-15-27(22,23)4/h18-26H,7-17H2,1-6H3/t19?,20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1
InChIKeyRHZDXNCPDVMSCD-ULRMMQNYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 21610098
(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyloctylsulfanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 168266629
(1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-15-(trifluoromethyl)-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 88086658
(1R,2S,11R,12S,16S)-2,16-dimethyl-15-(trifluoromethyl)-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 88086659
(1S,2S,4R,6S,8S,11R,12S,15R,16S)-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 88087053
(1R,2S,11R,12S,16S)-2,16-dimethyl-15-(1,1,2,2,2-pentafluoroethyl)-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 88087054
(8R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134878114
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134878223
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134936379
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiane]
CID 134937017
(5S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134937872
(8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-difluoro-5-methylsulfanylpentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 10873353

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 154715557) is (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CS[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1F.
What is the InChIKey of (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RHZDXNCPDVMSCD-ULRMMQNYSA-N. The full InChI is InChI=1S/C28H49FS/c1-18(2)8-7-9-19(3)22-12-13-23-21-11-10-20-16-26(30-6)25(29)17-28(20,5)24(21)14-15-27(22,23)4/h18-26H,7-17H2,1-6H3/t19?,20-,21-,22+,23-,24-,25-,26-,27+,28-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 436.77 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-methylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 154715557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).