(1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene

C29H44 — CID 174050732

IUPAC(1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene
SMILESCC1=CCC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h9-11,19,21-22,25H,8,12-18H2,1-7H3/t19-,21+,22+,25+,26-,27+,28-,29-/m1/s1
InChIKeyQSFCELCDWHMMTE-MITCRWDLSA-N
MW392.67 g/mol
LogP8.50
Rot. Bonds

About (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene

(1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene (PubChem CID 174050732) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene.

Molecular Properties

Compound Name(1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene
PubChem CID174050732
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Name(1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene
SMILESCC1=CCC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C29H44/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h9-11,19,21-22,25H,8,12-18H2,1-7H3/t19-,21+,22+,25+,26-,27+,28-,29-/m1/s1
InChIKeyQSFCELCDWHMMTE-MITCRWDLSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene?
The IUPAC name of (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene (CID 174050732) is (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene.
What is the SMILES notation for (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene?
The canonical SMILES for (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene is CC1=CCC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene?
The InChIKey is QSFCELCDWHMMTE-MITCRWDLSA-N. The full InChI is InChI=1S/C29H44/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h9-11,19,21-22,25H,8,12-18H2,1-7H3/t19-,21+,22+,25+,26-,27+,28-,29-/m1/s1.
What are the key properties of (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene?
(1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene has a molecular weight of 392.67 g/mol, XLogP of 8.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,6aR,6bS,8aS,12aS,14bR)-1,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,11,12,14b-dodecahydropicene is sourced from PubChem (CID 174050732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).