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

C36H64 — CID 153422895

IUPAC(3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C1CCCCC1
InChIInChI=1S/C36H64/c1-25(27-12-10-9-11-13-27)14-15-26(2)30-18-19-31-29-17-16-28-24-34(6,33(3,4)5)22-23-35(28,7)32(29)20-21-36(30,31)8/h25-32H,9-24H2,1-8H3/t25?,26-,28+,29+,30-,31+,32+,34-,35+,36-/m1/s1
InChIKeyJPAMXEPTQDMAQI-WEZOOUBOSA-N
MW496.91 g/mol
LogP11.33
Rot. Bonds5

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

(3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 153422895) has the molecular formula C36H64 and a molecular weight of 496.91 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID153422895
Molecular FormulaC36H64
Molecular Weight496.91 g/mol
Exact Mass496.50
IUPAC Name(3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C1CCCCC1
InChIInChI=1S/C36H64/c1-25(27-12-10-9-11-13-27)14-15-26(2)30-18-19-31-29-17-16-28-24-34(6,33(3,4)5)22-23-35(28,7)32(29)20-21-36(30,31)8/h25-32H,9-24H2,1-8H3/t25?,26-,28+,29+,30-,31+,32+,34-,35+,36-/m1/s1
InChIKeyJPAMXEPTQDMAQI-WEZOOUBOSA-N
XLogP11.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

(3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-3,10,13-trimethyl-17-[(2R)-4-(6-methylspiro[2.5]octan-6-yl)butan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 153422893
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451767
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-cyclohexyl-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 139401282
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102592
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102593
(5S,8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-4-(1-methylcyclohexyl)butan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 153422888
(8R,9S,10S,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 54398513
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-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 6857460
(8R,9S,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-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 101017203
(5S,8R,9S,10S,13R,14S,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-3,1'-cyclopropane]
CID 10597040
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclohexyl)butan-2-yl]-3-(2-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 139401286
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451801

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 153422895) is (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C1CCCCC1.
What is the InChIKey of (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is JPAMXEPTQDMAQI-WEZOOUBOSA-N. The full InChI is InChI=1S/C36H64/c1-25(27-12-10-9-11-13-27)14-15-26(2)30-18-19-31-29-17-16-28-24-34(6,33(3,4)5)22-23-35(28,7)32(29)20-21-36(30,31)8/h25-32H,9-24H2,1-8H3/t25?,26-,28+,29+,30-,31+,32+,34-,35+,36-/m1/s1.
What are the key properties of (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 496.91 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 153422895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).