(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene

C31H54O — CID 163013328

IUPAC(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene
SMILESCO[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H]1C
InChIInChI=1S/C31H54O/c1-21-22(32-9)10-11-23-28(21,5)13-12-24-29(23,6)17-19-31(8)25-20-26(2,3)14-15-27(25,4)16-18-30(24,31)7/h21-25H,10-20H2,1-9H3/t21-,22+,23+,24-,25+,27+,28+,29-,30+,31-/m0/s1
InChIKeyXRJBEZUZIKBOEI-JXLITMGCSA-N
MW442.77 g/mol
LogP8.90
Rot. Bonds1

About (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene

(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene (PubChem CID 163013328) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene.

Molecular Properties

Compound Name(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene
PubChem CID163013328
Molecular FormulaC31H54O
Molecular Weight442.77 g/mol
Exact Mass442.42
IUPAC Name(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene
SMILESCO[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H]1C
InChIInChI=1S/C31H54O/c1-21-22(32-9)10-11-23-28(21,5)13-12-24-29(23,6)17-19-31(8)25-20-26(2,3)14-15-27(25,4)16-18-30(24,31)7/h21-25H,10-20H2,1-9H3/t21-,22+,23+,24-,25+,27+,28+,29-,30+,31-/m0/s1
InChIKeyXRJBEZUZIKBOEI-JXLITMGCSA-N
XLogP8.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene?
The IUPAC name of (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene (CID 163013328) is (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene.
What is the SMILES notation for (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene?
The canonical SMILES for (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene is CO[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@H]1C.
What is the InChIKey of (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene?
The InChIKey is XRJBEZUZIKBOEI-JXLITMGCSA-N. The full InChI is InChI=1S/C31H54O/c1-21-22(32-9)10-11-23-28(21,5)13-12-24-29(23,6)17-19-31(8)25-20-26(2,3)14-15-27(25,4)16-18-30(24,31)7/h21-25H,10-20H2,1-9H3/t21-,22+,23+,24-,25+,27+,28+,29-,30+,31-/m0/s1.
What are the key properties of (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene?
(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene has a molecular weight of 442.77 g/mol, XLogP of 8.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-methoxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene is sourced from PubChem (CID 163013328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).