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

C30H50 — CID 10905698

IUPAC(4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene
SMILESCC1=CCC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50/c1-21-10-9-11-22-27(21,5)13-12-23-28(22,6)17-19-30(8)24-20-25(2,3)14-15-26(24,4)16-18-29(23,30)7/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26-,27-,28+,29-,30+/m1/s1
InChIKeyGRIGBNHMGSNLAY-NLEPHGOISA-N
MW410.73 g/mol
LogP9.20
Rot. Bonds

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

(4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene (PubChem CID 10905698) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene.

Molecular Properties

Compound Name(4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene
PubChem CID10905698
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name(4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene
SMILESCC1=CCC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50/c1-21-10-9-11-22-27(21,5)13-12-23-28(22,6)17-19-30(8)24-20-25(2,3)14-15-26(24,4)16-18-29(23,30)7/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26-,27-,28+,29-,30+/m1/s1
InChIKeyGRIGBNHMGSNLAY-NLEPHGOISA-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,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene with MolForge

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Related Compounds

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CID 11471283
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Stemar-13-ene
CID 15161496
(4aS,4bS,10aS)-1,2,3,4,4a,4b,5,9,10,10a-Decahydro-1,1,4a-trimethyl-7-(1-methylethyl)phenanthrene
CID 443471
Neoabietadiene
CID 443472
Isopimara-7,15-diene
CID 13969536
Sandaracopimaradiene
CID 443469
(4aR,4bR,7S,10aR)-7-Ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethylphenanthrene
CID 12314278
Dolabradiene
CID 12309316
Ent-isokaurene
CID 12311059
Miltiradiene
CID 20837867

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene?
The IUPAC name of (4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene (CID 10905698) is (4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene.
What is the SMILES notation for (4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene?
The canonical SMILES for (4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene is CC1=CCC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene?
The InChIKey is GRIGBNHMGSNLAY-NLEPHGOISA-N. The full InChI is InChI=1S/C30H50/c1-21-10-9-11-22-27(21,5)13-12-23-28(22,6)17-19-30(8)24-20-25(2,3)14-15-26(24,4)16-18-29(23,30)7/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26-,27-,28+,29-,30+/m1/s1.
What are the key properties of (4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene?
(4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-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,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene is sourced from PubChem (CID 10905698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).