(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene

C34H30 — CID 101040367

IUPAC(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene
SMILESCC12[C@@H]3[C@@H]([C@@H]4C[C@H]3c3cc5ccccc5cc34)C1(C)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1cc3ccccc3cc12
InChIInChI=1S/C34H30/c1-33-29-25-15-27(23-13-19-9-5-3-7-17(19)11-21(23)25)31(29)34(33,2)32-28-16-26(30(32)33)22-12-18-8-4-6-10-20(18)14-24(22)28/h3-14,25-32H,15-16H2,1-2H3/t25-,26+,27+,28-,29-,30+,31+,32-,33?,34?
InChIKeyLIKJHBRTXKJZKH-ZVJSSVMBSA-N
MW438.61 g/mol
LogP8.37
Rot. Bonds

About (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene

(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene (PubChem CID 101040367) has the molecular formula C34H30 and a molecular weight of 438.61 g/mol. Its IUPAC name is (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene.

Molecular Properties

Compound Name(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene
PubChem CID101040367
Molecular FormulaC34H30
Molecular Weight438.61 g/mol
Exact Mass438.23
IUPAC Name(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene
SMILESCC12[C@@H]3[C@@H]([C@@H]4C[C@H]3c3cc5ccccc5cc34)C1(C)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1cc3ccccc3cc12
InChIInChI=1S/C34H30/c1-33-29-25-15-27(23-13-19-9-5-3-7-17(19)11-21(23)25)31(29)34(33,2)32-28-16-26(30(32)33)22-12-18-8-4-6-10-20(18)14-24(22)28/h3-14,25-32H,15-16H2,1-2H3/t25-,26+,27+,28-,29-,30+,31+,32-,33?,34?
InChIKeyLIKJHBRTXKJZKH-ZVJSSVMBSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene?
The IUPAC name of (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene (CID 101040367) is (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene.
What is the SMILES notation for (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene?
The canonical SMILES for (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene is CC12[C@@H]3[C@@H]([C@@H]4C[C@H]3c3cc5ccccc5cc34)C1(C)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1cc3ccccc3cc12.
What is the InChIKey of (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene?
The InChIKey is LIKJHBRTXKJZKH-ZVJSSVMBSA-N. The full InChI is InChI=1S/C34H30/c1-33-29-25-15-27(23-13-19-9-5-3-7-17(19)11-21(23)25)31(29)34(33,2)32-28-16-26(30(32)33)22-12-18-8-4-6-10-20(18)14-24(22)28/h3-14,25-32H,15-16H2,1-2H3/t25-,26+,27+,28-,29-,30+,31+,32-,33?,34?.
What are the key properties of (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene?
(1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene has a molecular weight of 438.61 g/mol, XLogP of 8.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,16R,17S,19R,20S)-3,18-dimethyldecacyclo[18.10.1.15,16.02,19.03,18.04,17.06,15.08,13.021,30.023,28]dotriaconta-6,8,10,12,14,21,23,25,27,29-decaene is sourced from PubChem (CID 101040367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).