(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

C37H64 — CID 153422893

IUPAC(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
SMILESC[C@H](CCC1(C)CCC2(CC1)CC2)[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
InChIInChI=1S/C37H64/c1-26(13-15-33(5)17-21-37(22-18-33)23-24-37)29-11-12-30-28-10-9-27-25-34(6,32(2,3)4)19-20-35(27,7)31(28)14-16-36(29,30)8/h26-31H,9-25H2,1-8H3/t26-,27+,28+,29-,30+,31+,34-,35+,36-/m1/s1
InChIKeyJLQABHBJVVMVKK-QGXFEXGRSA-N
MW508.92 g/mol
LogP11.47
Rot. Bonds4

About (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

(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 (PubChem CID 153422893) has the molecular formula C37H64 and a molecular weight of 508.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153422893
Molecular FormulaC37H64
Molecular Weight508.92 g/mol
Exact Mass508.50
IUPAC Name(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
SMILESC[C@H](CCC1(C)CCC2(CC1)CC2)[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
InChIInChI=1S/C37H64/c1-26(13-15-33(5)17-21-37(22-18-33)23-24-37)29-11-12-30-28-10-9-27-25-34(6,32(2,3)4)19-20-35(27,7)31(28)14-16-36(29,30)8/h26-31H,9-25H2,1-8H3/t26-,27+,28+,29-,30+,31+,34-,35+,36-/m1/s1
InChIKeyJLQABHBJVVMVKK-QGXFEXGRSA-N
XLogP11.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
(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
(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
(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,6S)-6-hydroxy-7,7-dimethyloctan-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 134452113
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
CID 10795461
CID 10795461
(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-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 154030832

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC1(C)CCC2(CC1)CC2)[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.
What is the InChIKey of (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?
The InChIKey is JLQABHBJVVMVKK-QGXFEXGRSA-N. The full InChI is InChI=1S/C37H64/c1-26(13-15-33(5)17-21-37(22-18-33)23-24-37)29-11-12-30-28-10-9-27-25-34(6,32(2,3)4)19-20-35(27,7)31(28)14-16-36(29,30)8/h26-31H,9-25H2,1-8H3/t26-,27+,28+,29-,30+,31+,34-,35+,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.92 g/mol, XLogP of 11.47, 4 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-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 is sourced from PubChem (CID 153422893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).