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

C30H52 — CID 139587437

IUPAC(6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H52/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/h21-24H,9-20H2,1-8H3/t21?,22-,23?,24?,27+,28-,29+,30+/m0/s1
InChIKeyVCNKUCWWHVTTBY-WPABYYHASA-N
MW412.75 g/mol
LogP9.28
Rot. Bonds

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

(6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene (PubChem CID 139587437) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene.

Molecular Properties

Compound Name(6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
PubChem CID139587437
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name(6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H52/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/h21-24H,9-20H2,1-8H3/t21?,22-,23?,24?,27+,28-,29+,30+/m0/s1
InChIKeyVCNKUCWWHVTTBY-WPABYYHASA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene?
The IUPAC name of (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene (CID 139587437) is (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene.
What is the SMILES notation for (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene?
The canonical SMILES for (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene is CC1(C)CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene?
The InChIKey is VCNKUCWWHVTTBY-WPABYYHASA-N. The full InChI is InChI=1S/C30H52/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/h21-24H,9-20H2,1-8H3/t21?,22-,23?,24?,27+,28-,29+,30+/m0/s1.
What are the key properties of (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene?
(6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene has a molecular weight of 412.75 g/mol, XLogP of 9.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6bR,8aR,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene is sourced from PubChem (CID 139587437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).