Polyporoid A

C28H44O7 — CID 44450022

IUPAC(2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-19-one
SMILESCC(C)C(C)[C@@H]([C@H]1[C@]([C@H]2[C@@H](O1)C[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)(C)O)O
InChIInChI=1S/C28H44O7/c1-13(2)14(3)22(32)24-27(6,33)23-21(35-24)12-28(34)16-9-18(29)17-10-19(30)20(31)11-25(17,4)15(16)7-8-26(23,28)5/h9,13-15,17,19-24,30-34H,7-8,10-12H2,1-6H3/t14?,15-,17-,19+,20-,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyWLJSJUHWAWNUMY-TWQLGMOSSA-N
MW492.60 g/mol
LogP1.90
Rot. Bonds3

About Polyporoid A

Polyporoid A (PubChem CID 44450022) has the molecular formula C28H44O7 and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-19-one.

Molecular Properties

Compound NamePolyporoid A
PubChem CID44450022
Molecular FormulaC28H44O7
Molecular Weight492.60 g/mol
Exact Mass492.31
IUPAC Name(2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-19-one
SMILESCC(C)C(C)[C@@H]([C@H]1[C@]([C@H]2[C@@H](O1)C[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)(C)O)O
InChIInChI=1S/C28H44O7/c1-13(2)14(3)22(32)24-27(6,33)23-21(35-24)12-28(34)16-9-18(29)17-10-19(30)20(31)11-25(17,4)15(16)7-8-26(23,28)5/h9,13-15,17,19-24,30-34H,7-8,10-12H2,1-6H3/t14?,15-,17-,19+,20-,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyWLJSJUHWAWNUMY-TWQLGMOSSA-N
XLogP1.90
TPSA127.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity932

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Polyporoid A?
The IUPAC name of Polyporoid A (CID 44450022) is (2S,4S,6S,7R,8R,9R,12R,13R,15S,16R,18R)-2,7,15,16-tetrahydroxy-6-[(1S)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-en-19-one.
What is the SMILES notation for Polyporoid A?
The canonical SMILES for Polyporoid A is CC(C)C(C)[C@@H]([C@H]1[C@]([C@H]2[C@@H](O1)C[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)(C)O)O.
What is the InChIKey of Polyporoid A?
The InChIKey is WLJSJUHWAWNUMY-TWQLGMOSSA-N. The full InChI is InChI=1S/C28H44O7/c1-13(2)14(3)22(32)24-27(6,33)23-21(35-24)12-28(34)16-9-18(29)17-10-19(30)20(31)11-25(17,4)15(16)7-8-26(23,28)5/h9,13-15,17,19-24,30-34H,7-8,10-12H2,1-6H3/t14?,15-,17-,19+,20-,21-,22-,23-,24-,25+,26+,27+,28+/m0/s1.
What are the key properties of Polyporoid A?
Polyporoid A has a molecular weight of 492.60 g/mol, XLogP of 1.90, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Polyporoid A is sourced from PubChem (CID 44450022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).