[(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol

C86H172O6 — CID 42607379

IUPAC[(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
SMILESC[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1
InChIInChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-56-80(12)48-24-40-72(4)32-20-36-76(8)44-28-52-84(16)60-64-92-86(66-88)68-90-62-58-82(14)50-26-42-74(6)34-18-30-70(2)38-22-46-78(10)54-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85-,86+/m0/s1
InChIKeyKRZOPRPKWLRJOC-VSKUYQNDSA-N
MW1302.32 g/mol
LogP26.13
Rot. Bonds2

About [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol

[(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol (PubChem CID 42607379) has the molecular formula C86H172O6 and a molecular weight of 1302.32 g/mol. Its IUPAC name is [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol.

Molecular Properties

Compound Name[(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
PubChem CID42607379
Molecular FormulaC86H172O6
Molecular Weight1302.32 g/mol
Exact Mass1301.32
IUPAC Name[(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
SMILESC[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1
InChIInChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-56-80(12)48-24-40-72(4)32-20-36-76(8)44-28-52-84(16)60-64-92-86(66-88)68-90-62-58-82(14)50-26-42-74(6)34-18-30-70(2)38-22-46-78(10)54-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85-,86+/m0/s1
InChIKeyKRZOPRPKWLRJOC-VSKUYQNDSA-N
XLogP26.13
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.32
LogP ≤ 526.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol?
The IUPAC name of [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol (CID 42607379) is [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol.
What is the SMILES notation for [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol?
The canonical SMILES for [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol is C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1.
What is the InChIKey of [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol?
The InChIKey is KRZOPRPKWLRJOC-VSKUYQNDSA-N. The full InChI is InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-56-80(12)48-24-40-72(4)32-20-36-76(8)44-28-52-84(16)60-64-92-86(66-88)68-90-62-58-82(14)50-26-42-74(6)34-18-30-70(2)38-22-46-78(10)54-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82+,83+,84+,85-,86+/m0/s1.
What are the key properties of [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol?
[(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol has a molecular weight of 1302.32 g/mol, XLogP of 26.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,7R,11R,15S,19S,22S,26S,30R,34R,39S,43R,47R,51S,55S,58S,62S,66R,70R)-39-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol is sourced from PubChem (CID 42607379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).