[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol

C21H22O — CID 125033348

IUPAC[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol
SMILESOCC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]9[C@@H]6[C@@H]4C1[C@H]9[C@H]1C2[C@H]2[C@@H](C7[C@@H]5[C@@H]32)[C@H]81
InChIInChI=1S/C21H22O/c22-1-21-18-12-6-3-2-4-8(6)14(18)16-10(4)11-5(2)9-7(3)13(12)19(21)15(9)17(11)20(16)21/h2-20,22H,1H2/t2?,3?,4?,5?,6-,7-,8-,9+,10+,11+,12-,13+,14-,15+,16+,17-,18?,19?,20?,21?/m0/s1
InChIKeyAXOZAXWLDZMMJF-YTSFISEKSA-N
MW290.41 g/mol
LogP1.82
Rot. Bonds1

About [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol

[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol (PubChem CID 125033348) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol.

Molecular Properties

Compound Name[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol
PubChem CID125033348
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol
SMILESOCC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]9[C@@H]6[C@@H]4C1[C@H]9[C@H]1C2[C@H]2[C@@H](C7[C@@H]5[C@@H]32)[C@H]81
InChIInChI=1S/C21H22O/c22-1-21-18-12-6-3-2-4-8(6)14(18)16-10(4)11-5(2)9-7(3)13(12)19(21)15(9)17(11)20(16)21/h2-20,22H,1H2/t2?,3?,4?,5?,6-,7-,8-,9+,10+,11+,12-,13+,14-,15+,16+,17-,18?,19?,20?,21?/m0/s1
InChIKeyAXOZAXWLDZMMJF-YTSFISEKSA-N
XLogP1.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol?
The IUPAC name of [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol (CID 125033348) is [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol.
What is the SMILES notation for [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol?
The canonical SMILES for [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol is OCC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]9[C@@H]6[C@@H]4C1[C@H]9[C@H]1C2[C@H]2[C@@H](C7[C@@H]5[C@@H]32)[C@H]81.
What is the InChIKey of [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol?
The InChIKey is AXOZAXWLDZMMJF-YTSFISEKSA-N. The full InChI is InChI=1S/C21H22O/c22-1-21-18-12-6-3-2-4-8(6)14(18)16-10(4)11-5(2)9-7(3)13(12)19(21)15(9)17(11)20(16)21/h2-20,22H,1H2/t2?,3?,4?,5?,6-,7-,8-,9+,10+,11+,12-,13+,14-,15+,16+,17-,18?,19?,20?,21?/m0/s1.
What are the key properties of [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol?
[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol has a molecular weight of 290.41 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol is sourced from PubChem (CID 125033348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).