(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

C32H56 — CID 153422888

IUPAC(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
SMILESC[C@H](CCC1(C)CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C)(C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H56/c1-23(14-18-30(4)16-8-7-9-17-30)26-12-13-27-25-11-10-24-22-29(2,3)20-21-31(24,5)28(25)15-19-32(26,27)6/h23-28H,7-22H2,1-6H3/t23-,24+,25+,26-,27+,28+,31+,32-/m1/s1
InChIKeyKXTIKXYUIXITQC-IKJNPYJKSA-N
MW440.80 g/mol
LogP10.06
Rot. Bonds4

About (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

(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 (PubChem CID 153422888) has the molecular formula C32H56 and a molecular weight of 440.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153422888
Molecular FormulaC32H56
Molecular Weight440.80 g/mol
Exact Mass440.44
IUPAC Name(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
SMILESC[C@H](CCC1(C)CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C)(C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H56/c1-23(14-18-30(4)16-8-7-9-17-30)26-12-13-27-25-11-10-24-22-29(2,3)20-21-31(24,5)28(25)15-19-32(26,27)6/h23-28H,7-22H2,1-6H3/t23-,24+,25+,26-,27+,28+,31+,32-/m1/s1
InChIKeyKXTIKXYUIXITQC-IKJNPYJKSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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
(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
(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)-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
(5S,10S,13R,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59914835
(3R,8R,9S,10S,13R,14S,17R)-3-[(1-hydroxycyclohexyl)methyl]-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]phenanthren-3-ol
CID 101046434
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
CID 10795461
CID 10795461

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC1(C)CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C)(C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is KXTIKXYUIXITQC-IKJNPYJKSA-N. The full InChI is InChI=1S/C32H56/c1-23(14-18-30(4)16-8-7-9-17-30)26-12-13-27-25-11-10-24-22-29(2,3)20-21-31(24,5)28(25)15-19-32(26,27)6/h23-28H,7-22H2,1-6H3/t23-,24+,25+,26-,27+,28+,31+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.80 g/mol, XLogP of 10.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153422888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).