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

C30H50 — CID 15559503

IUPAC(4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C30H50/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h20-21,23-24H,9-19H2,1-8H3/t21-,23+,24-,27-,28+,29-,30-/m1/s1
InChIKeyRKXWJPSYFPRIGF-MPDBNYLNSA-N
MW410.73 g/mol
LogP9.20
Rot. Bonds

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

(4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene (PubChem CID 15559503) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene.

Molecular Properties

Compound Name(4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene
PubChem CID15559503
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name(4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C30H50/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h20-21,23-24H,9-19H2,1-8H3/t21-,23+,24-,27-,28+,29-,30-/m1/s1
InChIKeyRKXWJPSYFPRIGF-MPDBNYLNSA-N
XLogP9.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene?
The IUPAC name of (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene (CID 15559503) is (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene.
What is the SMILES notation for (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene?
The canonical SMILES for (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene is CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene?
The InChIKey is RKXWJPSYFPRIGF-MPDBNYLNSA-N. The full InChI is InChI=1S/C30H50/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h20-21,23-24H,9-19H2,1-8H3/t21-,23+,24-,27-,28+,29-,30-/m1/s1.
What are the key properties of (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene?
(4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene has a molecular weight of 410.73 g/mol, XLogP of 9.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,6aR,6bR,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene is sourced from PubChem (CID 15559503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).