(9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione

C74H138O10 — CID 86738644

IUPAC(9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[C@@](O)(C(O)C(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@](O)(C(=O)CCCCCCC/C=C\CCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C74H138O10/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-67(77)73(83,69(79)65(75)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)71(81)72(82)74(84,68(78)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70(80)66(76)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4/h33-36,69-72,79-84H,5-32,37-64H2,1-4H3/b35-33-,36-34-/t69?,70?,71-,72-,73+,74+/m0/s1
InChIKeyNXNTUUPOZFCEPJ-MEAKIBJQSA-N
MW1187.91 g/mol
LogP19.21
Rot. Bonds67

About (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione

(9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione (PubChem CID 86738644) has the molecular formula C74H138O10 and a molecular weight of 1187.91 g/mol. Its IUPAC name is (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione.

Molecular Properties

Compound Name(9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione
PubChem CID86738644
Molecular FormulaC74H138O10
Molecular Weight1187.91 g/mol
Exact Mass1187.03
IUPAC Name(9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[C@@](O)(C(O)C(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@](O)(C(=O)CCCCCCC/C=C\CCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C74H138O10/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-67(77)73(83,69(79)65(75)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)71(81)72(82)74(84,68(78)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70(80)66(76)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4/h33-36,69-72,79-84H,5-32,37-64H2,1-4H3/b35-33-,36-34-/t69?,70?,71-,72-,73+,74+/m0/s1
InChIKeyNXNTUUPOZFCEPJ-MEAKIBJQSA-N
XLogP19.21
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds67
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.91
LogP ≤ 519.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione?
The IUPAC name of (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione (CID 86738644) is (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione.
What is the SMILES notation for (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione?
The canonical SMILES for (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione is CCCCCCCC/C=C\CCCCCCCC(=O)[C@@](O)(C(O)C(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@](O)(C(=O)CCCCCCC/C=C\CCCCCCCC)C(O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione?
The InChIKey is NXNTUUPOZFCEPJ-MEAKIBJQSA-N. The full InChI is InChI=1S/C74H138O10/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-67(77)73(83,69(79)65(75)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)71(81)72(82)74(84,68(78)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70(80)66(76)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4/h33-36,69-72,79-84H,5-32,37-64H2,1-4H3/b35-33-,36-34-/t69?,70?,71-,72-,73+,74+/m0/s1.
What are the key properties of (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione?
(9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione has a molecular weight of 1187.91 g/mol, XLogP of 19.21, 67 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,19S,20S,21S,22S,31Z)-19,20,21,22-tetrahydroxy-19,22-bis(1-hydroxy-2-oxoheptadecyl)tetraconta-9,31-diene-18,23-dione is sourced from PubChem (CID 86738644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).