(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene

C28H42 — CID 162907534

IUPAC(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene
SMILESCc1ccc2c(c1)CC[C@@H]1[C@@]3(C)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C28H42/c1-19-8-10-21-20(18-19)9-11-23-26(21,4)16-13-24-27(5)15-7-14-25(2,3)22(27)12-17-28(23,24)6/h8,10,18,22-24H,7,9,11-17H2,1-6H3/t22-,23+,24+,26+,27-,28-/m1/s1
InChIKeyWLZSATLXKYSIHL-ADXZKVTDSA-N
MW378.64 g/mol
LogP7.86
Rot. Bonds

About (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene

(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene (PubChem CID 162907534) has the molecular formula C28H42 and a molecular weight of 378.64 g/mol. Its IUPAC name is (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene.

Molecular Properties

Compound Name(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene
PubChem CID162907534
Molecular FormulaC28H42
Molecular Weight378.64 g/mol
Exact Mass378.33
IUPAC Name(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene
SMILESCc1ccc2c(c1)CC[C@@H]1[C@@]3(C)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C28H42/c1-19-8-10-21-20(18-19)9-11-23-26(21,4)16-13-24-27(5)15-7-14-25(2,3)22(27)12-17-28(23,24)6/h8,10,18,22-24H,7,9,11-17H2,1-6H3/t22-,23+,24+,26+,27-,28-/m1/s1
InChIKeyWLZSATLXKYSIHL-ADXZKVTDSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene?
The IUPAC name of (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene (CID 162907534) is (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene.
What is the SMILES notation for (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene?
The canonical SMILES for (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene is Cc1ccc2c(c1)CC[C@@H]1[C@@]3(C)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene?
The InChIKey is WLZSATLXKYSIHL-ADXZKVTDSA-N. The full InChI is InChI=1S/C28H42/c1-19-8-10-21-20(18-19)9-11-23-26(21,4)16-13-24-27(5)15-7-14-25(2,3)22(27)12-17-28(23,24)6/h8,10,18,22-24H,7,9,11-17H2,1-6H3/t22-,23+,24+,26+,27-,28-/m1/s1.
What are the key properties of (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene?
(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene has a molecular weight of 378.64 g/mol, XLogP of 7.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene is sourced from PubChem (CID 162907534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).