(6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one

C34H60O5 — CID 139586236

IUPAC(6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one
SMILESCCC(=O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C34H60O5/c1-13-20(3)15-22(5)31(36)24(7)17-26(9)33(38)28(11)19-29(12)34(39)27(10)18-25(8)32(37)23(6)16-21(4)30(35)14-2/h16-20,22-24,27-28,31-34,36-39H,13-15H2,1-12H3/t20-,22-,23-,24+,27-,28-,31+,32-,33+,34-/m0/s1
InChIKeyQDUZZGYQNVQPPB-NIBRYMIHSA-N
MW548.85 g/mol
LogP6.81
Rot. Bonds17

About (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one

(6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one (PubChem CID 139586236) has the molecular formula C34H60O5 and a molecular weight of 548.85 g/mol. Its IUPAC name is (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one.

Molecular Properties

Compound Name(6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one
PubChem CID139586236
Molecular FormulaC34H60O5
Molecular Weight548.85 g/mol
Exact Mass548.44
IUPAC Name(6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one
SMILESCCC(=O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C34H60O5/c1-13-20(3)15-22(5)31(36)24(7)17-26(9)33(38)28(11)19-29(12)34(39)27(10)18-25(8)32(37)23(6)16-21(4)30(35)14-2/h16-20,22-24,27-28,31-34,36-39H,13-15H2,1-12H3/t20-,22-,23-,24+,27-,28-,31+,32-,33+,34-/m0/s1
InChIKeyQDUZZGYQNVQPPB-NIBRYMIHSA-N
XLogP6.81
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one?
The IUPAC name of (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one (CID 139586236) is (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one.
What is the SMILES notation for (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one?
The canonical SMILES for (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one is CCC(=O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)C(C)=C[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC.
What is the InChIKey of (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one?
The InChIKey is QDUZZGYQNVQPPB-NIBRYMIHSA-N. The full InChI is InChI=1S/C34H60O5/c1-13-20(3)15-22(5)31(36)24(7)17-26(9)33(38)28(11)19-29(12)34(39)27(10)18-25(8)32(37)23(6)16-21(4)30(35)14-2/h16-20,22-24,27-28,31-34,36-39H,13-15H2,1-12H3/t20-,22-,23-,24+,27-,28-,31+,32-,33+,34-/m0/s1.
What are the key properties of (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one?
(6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one has a molecular weight of 548.85 g/mol, XLogP of 6.81, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,10S,11S,14S,15S,18R,19R,20S,22S)-7,11,15,19-tetrahydroxy-4,6,8,10,12,14,16,18,20,22-decamethyltetracosa-4,8,12,16-tetraen-3-one is sourced from PubChem (CID 139586236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).