8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one

C61H106O22 — CID 74041623

IUPAC8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
SMILESCC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(OC2OC(CO)C(O)C(O)C2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(C(C)C2CCC(O)O2)OC1=O
InChIInChI=1S/C61H106O22/c1-31-14-10-11-18-45(68)36(6)55(74)32(2)15-12-16-34(4)60(79)81-49(39(9)50-22-23-53(72)80-50)19-13-17-40(63)25-41(64)27-46(69)37(7)56(75)38(8)47(70)28-42(65)26-43(66)29-48(71)51(24-35(5)54(73)33(3)20-21-44(31)67)82-61-59(78)58(77)57(76)52(30-62)83-61/h10,13-14,16-17,20-21,24,31-33,36-59,61-78H,11-12,15,18-19,22-23,25-30H2,1-9H3
InChIKeyZQGMDHCZCLGAKC-UHFFFAOYSA-N
MW1191.50 g/mol
LogP0.84
Rot. Bonds5

About 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one

8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one (PubChem CID 74041623) has the molecular formula C61H106O22 and a molecular weight of 1191.50 g/mol. Its IUPAC name is 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one.

Molecular Properties

Compound Name8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
PubChem CID74041623
Molecular FormulaC61H106O22
Molecular Weight1191.50 g/mol
Exact Mass1190.72
IUPAC Name8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
SMILESCC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(OC2OC(CO)C(O)C(O)C2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(C(C)C2CCC(O)O2)OC1=O
InChIInChI=1S/C61H106O22/c1-31-14-10-11-18-45(68)36(6)55(74)32(2)15-12-16-34(4)60(79)81-49(39(9)50-22-23-53(72)80-50)19-13-17-40(63)25-41(64)27-46(69)37(7)56(75)38(8)47(70)28-42(65)26-43(66)29-48(71)51(24-35(5)54(73)33(3)20-21-44(31)67)82-61-59(78)58(77)57(76)52(30-62)83-61/h10,13-14,16-17,20-21,24,31-33,36-59,61-78H,11-12,15,18-19,22-23,25-30H2,1-9H3
InChIKeyZQGMDHCZCLGAKC-UHFFFAOYSA-N
XLogP0.84
TPSA397.90 Ų
H-Bond Donors17
H-Bond Acceptors22
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.50
LogP ≤ 50.84
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one?
The IUPAC name of 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one (CID 74041623) is 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one.
What is the SMILES notation for 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one?
The canonical SMILES for 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one is CC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(OC2OC(CO)C(O)C(O)C2O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(C(C)C2CCC(O)O2)OC1=O.
What is the InChIKey of 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one?
The InChIKey is ZQGMDHCZCLGAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H106O22/c1-31-14-10-11-18-45(68)36(6)55(74)32(2)15-12-16-34(4)60(79)81-49(39(9)50-22-23-53(72)80-50)19-13-17-40(63)25-41(64)27-46(69)37(7)56(75)38(8)47(70)28-42(65)26-43(66)29-48(71)51(24-35(5)54(73)33(3)20-21-44(31)67)82-61-59(78)58(77)57(76)52(30-62)83-61/h10,13-14,16-17,20-21,24,31-33,36-59,61-78H,11-12,15,18-19,22-23,25-30H2,1-9H3.
What are the key properties of 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one?
8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one has a molecular weight of 1191.50 g/mol, XLogP of 0.84, 5 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one is sourced from PubChem (CID 74041623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).