(1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene

C27H24 — CID 10783954

IUPAC(1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene
SMILESC=C1C(=C)[C@@H]2CC[C@H]1[C@@H]1[C@H]2[C@@H]2C[C@H]1c1cc3cc4ccccc4cc3cc12
InChIInChI=1S/C27H24/c1-14-15(2)21-8-7-20(14)26-24-13-25(27(21)26)23-12-19-10-17-6-4-3-5-16(17)9-18(19)11-22(23)24/h3-6,9-12,20-21,24-27H,1-2,7-8,13H2/t20-,21+,24+,25-,26+,27-
InChIKeyALCJQTQZNNGVNJ-HGLZPGAXSA-N
MW348.49 g/mol
LogP6.96
Rot. Bonds

About (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene

(1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene (PubChem CID 10783954) has the molecular formula C27H24 and a molecular weight of 348.49 g/mol. Its IUPAC name is (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene.

Molecular Properties

Compound Name(1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene
PubChem CID10783954
Molecular FormulaC27H24
Molecular Weight348.49 g/mol
Exact Mass348.19
IUPAC Name(1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene
SMILESC=C1C(=C)[C@@H]2CC[C@H]1[C@@H]1[C@H]2[C@@H]2C[C@H]1c1cc3cc4ccccc4cc3cc12
InChIInChI=1S/C27H24/c1-14-15(2)21-8-7-20(14)26-24-13-25(27(21)26)23-12-19-10-17-6-4-3-5-16(17)9-18(19)11-22(23)24/h3-6,9-12,20-21,24-27H,1-2,7-8,13H2/t20-,21+,24+,25-,26+,27-
InChIKeyALCJQTQZNNGVNJ-HGLZPGAXSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene?
The IUPAC name of (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene (CID 10783954) is (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene.
What is the SMILES notation for (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene?
The canonical SMILES for (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene is C=C1C(=C)[C@@H]2CC[C@H]1[C@@H]1[C@H]2[C@@H]2C[C@H]1c1cc3cc4ccccc4cc3cc12.
What is the InChIKey of (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene?
The InChIKey is ALCJQTQZNNGVNJ-HGLZPGAXSA-N. The full InChI is InChI=1S/C27H24/c1-14-15(2)21-8-7-20(14)26-24-13-25(27(21)26)23-12-19-10-17-6-4-3-5-16(17)9-18(19)11-22(23)24/h3-6,9-12,20-21,24-27H,1-2,7-8,13H2/t20-,21+,24+,25-,26+,27-.
What are the key properties of (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene?
(1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene has a molecular weight of 348.49 g/mol, XLogP of 6.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,18S,19R,20R)-21,22-dimethylideneheptacyclo[18.2.2.13,18.02,19.04,17.06,15.08,13]pentacosa-4,6,8,10,12,14,16-heptaene is sourced from PubChem (CID 10783954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).