(1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene

C47H86 — CID 91075149

IUPAC(1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
SMILESCC1[C@@H](C)[C@@H]([C@@H](C)[C@H]2[C@@H](C)[C@@H]3[C@H]([C@H]2C)[C@H](C)[C@H](C)C(C)(C)C3(C)C)C[C@@H]([C@H](C)[C@H]2[C@@H](C)[C@@H]3[C@H]([C@H]2C)[C@H](C)[C@H](C)C(C)(C)C3(C)C)[C@H]1C
InChIInChI=1S/C47H86/c1-23-24(2)36(28(6)38-30(8)40-26(4)34(12)44(14,15)46(18,19)42(40)32(38)10)22-37(25(23)3)29(7)39-31(9)41-27(5)35(13)45(16,17)47(20,21)43(41)33(39)11/h23-43H,22H2,1-21H3/t23?,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-/m1/s1
InChIKeyYCYDTUWVJHNQKA-UGCSLOEWSA-N
MW651.21 g/mol
LogP13.75
Rot. Bonds4

About (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene

(1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene (PubChem CID 91075149) has the molecular formula C47H86 and a molecular weight of 651.21 g/mol. Its IUPAC name is (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name(1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
PubChem CID91075149
Molecular FormulaC47H86
Molecular Weight651.21 g/mol
Exact Mass650.67
IUPAC Name(1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene
SMILESCC1[C@@H](C)[C@@H]([C@@H](C)[C@H]2[C@@H](C)[C@@H]3[C@H]([C@H]2C)[C@H](C)[C@H](C)C(C)(C)C3(C)C)C[C@@H]([C@H](C)[C@H]2[C@@H](C)[C@@H]3[C@H]([C@H]2C)[C@H](C)[C@H](C)C(C)(C)C3(C)C)[C@H]1C
InChIInChI=1S/C47H86/c1-23-24(2)36(28(6)38-30(8)40-26(4)34(12)44(14,15)46(18,19)42(40)32(38)10)22-37(25(23)3)29(7)39-31(9)41-27(5)35(13)45(16,17)47(20,21)43(41)33(39)11/h23-43H,22H2,1-21H3/t23?,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-/m1/s1
InChIKeyYCYDTUWVJHNQKA-UGCSLOEWSA-N
XLogP13.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The IUPAC name of (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene (CID 91075149) is (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene.
What is the SMILES notation for (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The canonical SMILES for (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene is CC1[C@@H](C)[C@@H]([C@@H](C)[C@H]2[C@@H](C)[C@@H]3[C@H]([C@H]2C)[C@H](C)[C@H](C)C(C)(C)C3(C)C)C[C@@H]([C@H](C)[C@H]2[C@@H](C)[C@@H]3[C@H]([C@H]2C)[C@H](C)[C@H](C)C(C)(C)C3(C)C)[C@H]1C.
What is the InChIKey of (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
The InChIKey is YCYDTUWVJHNQKA-UGCSLOEWSA-N. The full InChI is InChI=1S/C47H86/c1-23-24(2)36(28(6)38-30(8)40-26(4)34(12)44(14,15)46(18,19)42(40)32(38)10)22-37(25(23)3)29(7)39-31(9)41-27(5)35(13)45(16,17)47(20,21)43(41)33(39)11/h23-43H,22H2,1-21H3/t23?,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-/m1/s1.
What are the key properties of (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene?
(1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene has a molecular weight of 651.21 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,4S,5S,7aR)-2-[(1S)-1-[(1R,2S,4R,5S)-5-[(1R)-1-[(1R,2R,3S,3aR,4S,5S,7aR)-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-2-yl]ethyl]-2,3,4-trimethylcyclohexyl]ethyl]-1,3,4,5,6,6,7,7-octamethyl-2,3,3a,4,5,7a-hexahydro-1H-indene is sourced from PubChem (CID 91075149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).