(1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one

C17H24O — CID 125033263

IUPAC(1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one
SMILESO=C1[C@H]2CCCC[C@H]1[C@@]13C[C@H]2C[C@H]1[C@H]1CC[C@H]3C1
InChIInChI=1S/C17H24O/c18-16-13-3-1-2-4-14(16)17-9-11(13)8-15(17)10-5-6-12(17)7-10/h10-15H,1-9H2/t10-,11+,12-,13-,14+,15-,17-/m0/s1
InChIKeyAOEUPYAFASLOBB-JBMZLJQVSA-N
MW244.38 g/mol
LogP3.82
Rot. Bonds

About (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one

(1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one (PubChem CID 125033263) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one.

Molecular Properties

Compound Name(1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one
PubChem CID125033263
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name(1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one
SMILESO=C1[C@H]2CCCC[C@H]1[C@@]13C[C@H]2C[C@H]1[C@H]1CC[C@H]3C1
InChIInChI=1S/C17H24O/c18-16-13-3-1-2-4-14(16)17-9-11(13)8-15(17)10-5-6-12(17)7-10/h10-15H,1-9H2/t10-,11+,12-,13-,14+,15-,17-/m0/s1
InChIKeyAOEUPYAFASLOBB-JBMZLJQVSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one?
The IUPAC name of (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one (CID 125033263) is (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one.
What is the SMILES notation for (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one?
The canonical SMILES for (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one is O=C1[C@H]2CCCC[C@H]1[C@@]13C[C@H]2C[C@H]1[C@H]1CC[C@H]3C1.
What is the InChIKey of (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one?
The InChIKey is AOEUPYAFASLOBB-JBMZLJQVSA-N. The full InChI is InChI=1S/C17H24O/c18-16-13-3-1-2-4-14(16)17-9-11(13)8-15(17)10-5-6-12(17)7-10/h10-15H,1-9H2/t10-,11+,12-,13-,14+,15-,17-/m0/s1.
What are the key properties of (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one?
(1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one has a molecular weight of 244.38 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,8R,9S,14S)-pentacyclo[6.6.1.12,5.19,14.01,6]heptadecan-16-one is sourced from PubChem (CID 125033263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).