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

C63H108O20 — CID 139266816

IUPAC16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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(C)C(C)C(C)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/C63H108O20/c1-33-16-12-13-17-35(3)48(69)23-22-36(4)57(74)38(6)26-54(82-63-61(78)60(77)59(76)55(32-64)83-63)51(72)31-47(68)28-46(67)30-50(71)42(10)58(75)41(9)49(70)29-45(66)27-44(65)20-15-21-52(43(11)53-24-25-56(73)80-53)81-62(79)37(5)19-14-18-34(2)40(8)39(33)7/h13,15,17,19-20,22-23,26,33-36,39-55,57-61,63-72,74-78H,12,14,16,18,21,24-25,27-32H2,1-11H3
InChIKeyJRMBZOATJBVVLG-UHFFFAOYSA-N
MW1185.54 g/mol
LogP3.60
Rot. Bonds5

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

16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one (PubChem CID 139266816) has the molecular formula C63H108O20 and a molecular weight of 1185.54 g/mol. Its IUPAC name is 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one.

Molecular Properties

Compound Name16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
PubChem CID139266816
Molecular FormulaC63H108O20
Molecular Weight1185.54 g/mol
Exact Mass1184.74
IUPAC Name16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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(C)C(C)C(C)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/C63H108O20/c1-33-16-12-13-17-35(3)48(69)23-22-36(4)57(74)38(6)26-54(82-63-61(78)60(77)59(76)55(32-64)83-63)51(72)31-47(68)28-46(67)30-50(71)42(10)58(75)41(9)49(70)29-45(66)27-44(65)20-15-21-52(43(11)53-24-25-56(73)80-53)81-62(79)37(5)19-14-18-34(2)40(8)39(33)7/h13,15,17,19-20,22-23,26,33-36,39-55,57-61,63-72,74-78H,12,14,16,18,21,24-25,27-32H2,1-11H3
InChIKeyJRMBZOATJBVVLG-UHFFFAOYSA-N
XLogP3.60
TPSA354.28 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.54
LogP ≤ 53.60
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one (CID 139266816) is 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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(C)C(C)C(C)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 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one?
The InChIKey is JRMBZOATJBVVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H108O20/c1-33-16-12-13-17-35(3)48(69)23-22-36(4)57(74)38(6)26-54(82-63-61(78)60(77)59(76)55(32-64)83-63)51(72)31-47(68)28-46(67)30-50(71)42(10)58(75)41(9)49(70)29-45(66)27-44(65)20-15-21-52(43(11)53-24-25-56(73)80-53)81-62(79)37(5)19-14-18-34(2)40(8)39(33)7/h13,15,17,19-20,22-23,26,33-36,39-55,57-61,63-72,74-78H,12,14,16,18,21,24-25,27-32H2,1-11H3.
What are the key properties of 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one?
16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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 1185.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 16,20,24,26,28,30,32,34,36,38-decahydroxy-3,7,8,9,10,15,19,21,31,33-decamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-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 139266816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).