CID 44581727

C59H80O18 — CID 44581727

IUPAC—
SMILESC=C1C[C@@H]2CC[C@]34C[C@@H]5O[C@H]6[C@@H](O[C@H]7CC[C@@H](CC(=O)O[C@H]8[C@H](C)[C@H]9O[C@H]%10C[C@@]%11(C[C@@H]%12O[C@@]%13(C[C@@H](C)[C@H]%14O[C@@H]%15CC(=O)O[C@@H]%15C[C@@H]%14O%13)C[C@@H](C)[C@H]%12O%11)O[C@@H]%10C[C@H]9O[C@H]8C[C@@H]8O[C@@H](CC[C@@H]1O2)C[C@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4
InChIInChI=1S/C59H80O18/c1-25-13-31-7-9-34-26(2)14-33(62-34)11-12-57-23-44-53(76-57)54-55(70-44)56(77-57)52-35(67-54)10-8-32(64-52)15-46(60)71-51-30(6)50-41(65-40(51)16-36(63-31)29(25)5)18-39-43(69-50)22-59(72-39)24-45-49(75-59)28(4)21-58(74-45)20-27(3)48-42(73-58)17-37-38(68-48)19-47(61)66-37/h25,27-28,30-45,48-56H,2,5,7-24H2,1,3-4,6H3/t25-,27+,28+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,48+,49+,50+,51-,52-,53-,54-,55-,56-,57+,58-,59+/m0/s1
InChIKeyJGLVZDPNDGBSEZ-FIDIJBMBSA-N
MW1077.27 g/mol
LogP6.14
Rot. Bonds

About CID 44581727

CID 44581727 (PubChem CID 44581727) has the molecular formula C59H80O18 and a molecular weight of 1077.27 g/mol.

Molecular Properties

Compound NameCID 44581727
PubChem CID44581727
Molecular FormulaC59H80O18
Molecular Weight1077.27 g/mol
Exact Mass1076.53
IUPAC Name—
SMILESC=C1C[C@@H]2CC[C@]34C[C@@H]5O[C@H]6[C@@H](O[C@H]7CC[C@@H](CC(=O)O[C@H]8[C@H](C)[C@H]9O[C@H]%10C[C@@]%11(C[C@@H]%12O[C@@]%13(C[C@@H](C)[C@H]%14O[C@@H]%15CC(=O)O[C@@H]%15C[C@@H]%14O%13)C[C@@H](C)[C@H]%12O%11)O[C@@H]%10C[C@H]9O[C@H]8C[C@@H]8O[C@@H](CC[C@@H]1O2)C[C@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4
InChIInChI=1S/C59H80O18/c1-25-13-31-7-9-34-26(2)14-33(62-34)11-12-57-23-44-53(76-57)54-55(70-44)56(77-57)52-35(67-54)10-8-32(64-52)15-46(60)71-51-30(6)50-41(65-40(51)16-36(63-31)29(25)5)18-39-43(69-50)22-59(72-39)24-45-49(75-59)28(4)21-58(74-45)20-27(3)48-42(73-58)17-37-38(68-48)19-47(61)66-37/h25,27-28,30-45,48-56H,2,5,7-24H2,1,3-4,6H3/t25-,27+,28+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,48+,49+,50+,51-,52-,53-,54-,55-,56-,57+,58-,59+/m0/s1
InChIKeyJGLVZDPNDGBSEZ-FIDIJBMBSA-N
XLogP6.14
TPSA181.82 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.27
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 44581727?
The IUPAC name of CID 44581727 (CID 44581727) is not available.
What is the SMILES notation for CID 44581727?
The canonical SMILES for CID 44581727 is C=C1C[C@@H]2CC[C@]34C[C@@H]5O[C@H]6[C@@H](O[C@H]7CC[C@@H](CC(=O)O[C@H]8[C@H](C)[C@H]9O[C@H]%10C[C@@]%11(C[C@@H]%12O[C@@]%13(C[C@@H](C)[C@H]%14O[C@@H]%15CC(=O)O[C@@H]%15C[C@@H]%14O%13)C[C@@H](C)[C@H]%12O%11)O[C@@H]%10C[C@H]9O[C@H]8C[C@@H]8O[C@@H](CC[C@@H]1O2)C[C@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4.
What is the InChIKey of CID 44581727?
The InChIKey is JGLVZDPNDGBSEZ-FIDIJBMBSA-N. The full InChI is InChI=1S/C59H80O18/c1-25-13-31-7-9-34-26(2)14-33(62-34)11-12-57-23-44-53(76-57)54-55(70-44)56(77-57)52-35(67-54)10-8-32(64-52)15-46(60)71-51-30(6)50-41(65-40(51)16-36(63-31)29(25)5)18-39-43(69-50)22-59(72-39)24-45-49(75-59)28(4)21-58(74-45)20-27(3)48-42(73-58)17-37-38(68-48)19-47(61)66-37/h25,27-28,30-45,48-56H,2,5,7-24H2,1,3-4,6H3/t25-,27+,28+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,48+,49+,50+,51-,52-,53-,54-,55-,56-,57+,58-,59+/m0/s1.
What are the key properties of CID 44581727?
CID 44581727 has a molecular weight of 1077.27 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44581727 is sourced from PubChem (CID 44581727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).