(1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C28H36 — CID 139124124

IUPAC(1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC1C2C[C@@H]3C4/C(=C5\C6C[C@@H]7C8CC9C[C@@H]7C5[C@H](C9)[C@H]8C6)C5C[C@@H]3C1[C@H](C5)[C@H]4C2
InChIInChI=1S/C28H36/c1-11-3-21-17-7-13-8-18(15(1)17)22(4-11)27(21)25(13)26-14-9-19-16-2-12-5-23(19)28(26)24(6-12)20(16)10-14/h11-24,27-28H,1-10H2/b26-25+/t11?,12?,13?,14?,15?,16?,17-,18+,19-,20+,21+,22-,23+,24-,27?,28?
InChIKeyAZIUIFINPJROOB-RHCCQKHPSA-N
MW372.60 g/mol
LogP6.18
Rot. Bonds

About (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

(1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 139124124) has the molecular formula C28H36 and a molecular weight of 372.60 g/mol. Its IUPAC name is (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name(1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID139124124
Molecular FormulaC28H36
Molecular Weight372.60 g/mol
Exact Mass372.28
IUPAC Name(1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESC1C2C[C@@H]3C4/C(=C5\C6C[C@@H]7C8CC9C[C@@H]7C5[C@H](C9)[C@H]8C6)C5C[C@@H]3C1[C@H](C5)[C@H]4C2
InChIInChI=1S/C28H36/c1-11-3-21-17-7-13-8-18(15(1)17)22(4-11)27(21)25(13)26-14-9-19-16-2-12-5-23(19)28(26)24(6-12)20(16)10-14/h11-24,27-28H,1-10H2/b26-25+/t11?,12?,13?,14?,15?,16?,17-,18+,19-,20+,21+,22-,23+,24-,27?,28?
InChIKeyAZIUIFINPJROOB-RHCCQKHPSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 139124124) is (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is C1C2C[C@@H]3C4/C(=C5\C6C[C@@H]7C8CC9C[C@@H]7C5[C@H](C9)[C@H]8C6)C5C[C@@H]3C1[C@H](C5)[C@H]4C2.
What is the InChIKey of (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is AZIUIFINPJROOB-RHCCQKHPSA-N. The full InChI is InChI=1S/C28H36/c1-11-3-21-17-7-13-8-18(15(1)17)22(4-11)27(21)25(13)26-14-9-19-16-2-12-5-23(19)28(26)24(6-12)20(16)10-14/h11-24,27-28H,1-10H2/b26-25+/t11?,12?,13?,14?,15?,16?,17-,18+,19-,20+,21+,22-,23+,24-,27?,28?.
What are the key properties of (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
(1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 372.60 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 139124124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).