(2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione

C30H26O5 — CID 11081114

IUPAC(2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione
SMILESCC1=C[C@H]2C3=C(C(=O)c4ccccc4C3=O)[C@]3(O)c4ccccc4C(=O)[C@@]2(/C=C/C(C)(C)O)[C@H]3C1
InChIInChI=1S/C30H26O5/c1-16-14-21-23-24(26(32)18-9-5-4-8-17(18)25(23)31)30(35)20-11-7-6-10-19(20)27(33)29(21,22(30)15-16)13-12-28(2,3)34/h4-14,21-22,34-35H,15H2,1-3H3/b13-12+/t21-,22+,29+,30-/m0/s1
InChIKeyIUEFETCMXIESGM-PDXRWLBWSA-N
MW466.53 g/mol
LogP4.36
Rot. Bonds2

About (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione

(2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione (PubChem CID 11081114) has the molecular formula C30H26O5 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione.

Molecular Properties

Compound Name(2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione
PubChem CID11081114
Molecular FormulaC30H26O5
Molecular Weight466.53 g/mol
Exact Mass466.18
IUPAC Name(2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione
SMILESCC1=C[C@H]2C3=C(C(=O)c4ccccc4C3=O)[C@]3(O)c4ccccc4C(=O)[C@@]2(/C=C/C(C)(C)O)[C@H]3C1
InChIInChI=1S/C30H26O5/c1-16-14-21-23-24(26(32)18-9-5-4-8-17(18)25(23)31)30(35)20-11-7-6-10-19(20)27(33)29(21,22(30)15-16)13-12-28(2,3)34/h4-14,21-22,34-35H,15H2,1-3H3/b13-12+/t21-,22+,29+,30-/m0/s1
InChIKeyIUEFETCMXIESGM-PDXRWLBWSA-N
XLogP4.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione?
The IUPAC name of (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione (CID 11081114) is (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione.
What is the SMILES notation for (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione?
The canonical SMILES for (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione is CC1=C[C@H]2C3=C(C(=O)c4ccccc4C3=O)[C@]3(O)c4ccccc4C(=O)[C@@]2(/C=C/C(C)(C)O)[C@H]3C1.
What is the InChIKey of (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione?
The InChIKey is IUEFETCMXIESGM-PDXRWLBWSA-N. The full InChI is InChI=1S/C30H26O5/c1-16-14-21-23-24(26(32)18-9-5-4-8-17(18)25(23)31)30(35)20-11-7-6-10-19(20)27(33)29(21,22(30)15-16)13-12-28(2,3)34/h4-14,21-22,34-35H,15H2,1-3H3/b13-12+/t21-,22+,29+,30-/m0/s1.
What are the key properties of (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione?
(2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione has a molecular weight of 466.53 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R,11R,15R)-2-hydroxy-10-[(E)-3-hydroxy-3-methylbut-1-enyl]-13-methylhexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(16),3,5,7,13,18,20,22-octaene-9,17,24-trione is sourced from PubChem (CID 11081114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).