(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol

C29H48F2O2 — CID 134451959

IUPAC(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCCC1(O)CCC(F)(F)CC1)C1CCC2[C@@H]3CCC4CC(O)CC[C@@H]4C3CCC21C
InChIInChI=1S/C29H48F2O2/c1-19(4-3-12-28(33)14-16-29(30,31)17-15-28)25-9-10-26-24-7-5-20-18-21(32)6-8-22(20)23(24)11-13-27(25,26)2/h19-26,32-33H,3-18H2,1-2H3/t19-,20?,21?,22+,23?,24-,25?,26?,27?/m1/s1
InChIKeyCKLKAELOBAACDC-SMSKCSJRSA-N
MW466.70 g/mol
LogP7.36
Rot. Bonds5

About (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol

(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134451959) has the molecular formula C29H48F2O2 and a molecular weight of 466.70 g/mol. Its IUPAC name is (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134451959
Molecular FormulaC29H48F2O2
Molecular Weight466.70 g/mol
Exact Mass466.36
IUPAC Name(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCCC1(O)CCC(F)(F)CC1)C1CCC2[C@@H]3CCC4CC(O)CC[C@@H]4C3CCC21C
InChIInChI=1S/C29H48F2O2/c1-19(4-3-12-28(33)14-16-29(30,31)17-15-28)25-9-10-26-24-7-5-20-18-21(32)6-8-22(20)23(24)11-13-27(25,26)2/h19-26,32-33H,3-18H2,1-2H3/t19-,20?,21?,22+,23?,24-,25?,26?,27?/m1/s1
InChIKeyCKLKAELOBAACDC-SMSKCSJRSA-N
XLogP7.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
(3R,5S,7R,8R,9R,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 57327651
13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 74051401
(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560
(3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 162894448
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
13,17-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 70987226
(3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 167251636
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638

Frequently Asked Questions

What is the IUPAC name of (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (CID 134451959) is (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CCCC1(O)CCC(F)(F)CC1)C1CCC2[C@@H]3CCC4CC(O)CC[C@@H]4C3CCC21C.
What is the InChIKey of (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is CKLKAELOBAACDC-SMSKCSJRSA-N. The full InChI is InChI=1S/C29H48F2O2/c1-19(4-3-12-28(33)14-16-29(30,31)17-15-28)25-9-10-26-24-7-5-20-18-21(32)6-8-22(20)23(24)11-13-27(25,26)2/h19-26,32-33H,3-18H2,1-2H3/t19-,20?,21?,22+,23?,24-,25?,26?,27?/m1/s1.
What are the key properties of (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 466.70 g/mol, XLogP of 7.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).