(1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol

C34H38O2 — CID 15831265

IUPAC(1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol
SMILESCC1(O)[C@@H]2Cc3ccccc3C[C@H]1Cc1cc3c(cc1C2)C[C@@H]1Cc2ccccc2C[C@H](C3)C1(C)O
InChIInChI=1S/C34H38O2/c1-33(35)29-13-21-7-3-4-8-22(21)14-30(33)18-26-12-28-20-32-16-24-10-6-5-9-23(24)15-31(34(32,2)36)19-27(28)11-25(26)17-29/h3-12,29-32,35-36H,13-20H2,1-2H3/t29-,30+,31+,32-,33?,34?
InChIKeyOMNYFENRBVQFQJ-KZDFTFDESA-N
MW478.68 g/mol
LogP5.45
Rot. Bonds

About (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol

(1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol (PubChem CID 15831265) has the molecular formula C34H38O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol.

Molecular Properties

Compound Name(1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol
PubChem CID15831265
Molecular FormulaC34H38O2
Molecular Weight478.68 g/mol
Exact Mass478.29
IUPAC Name(1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol
SMILESCC1(O)[C@@H]2Cc3ccccc3C[C@H]1Cc1cc3c(cc1C2)C[C@@H]1Cc2ccccc2C[C@H](C3)C1(C)O
InChIInChI=1S/C34H38O2/c1-33(35)29-13-21-7-3-4-8-22(21)14-30(33)18-26-12-28-20-32-16-24-10-6-5-9-23(24)15-31(34(32,2)36)19-27(28)11-25(26)17-29/h3-12,29-32,35-36H,13-20H2,1-2H3/t29-,30+,31+,32-,33?,34?
InChIKeyOMNYFENRBVQFQJ-KZDFTFDESA-N
XLogP5.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol?
The IUPAC name of (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol (CID 15831265) is (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol.
What is the SMILES notation for (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol?
The canonical SMILES for (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol is CC1(O)[C@@H]2Cc3ccccc3C[C@H]1Cc1cc3c(cc1C2)C[C@@H]1Cc2ccccc2C[C@H](C3)C1(C)O.
What is the InChIKey of (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol?
The InChIKey is OMNYFENRBVQFQJ-KZDFTFDESA-N. The full InChI is InChI=1S/C34H38O2/c1-33(35)29-13-21-7-3-4-8-22(21)14-30(33)18-26-12-28-20-32-16-24-10-6-5-9-23(24)15-31(34(32,2)36)19-27(28)11-25(26)17-29/h3-12,29-32,35-36H,13-20H2,1-2H3/t29-,30+,31+,32-,33?,34?.
What are the key properties of (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol?
(1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol has a molecular weight of 478.68 g/mol, XLogP of 5.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,16R,22S)-31,32-dimethylheptacyclo[20.8.1.17,16.03,20.05,18.09,14.024,29]dotriaconta-3,5(18),9,11,13,19,24,26,28-nonaene-31,32-diol is sourced from PubChem (CID 15831265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).