Hainanmycin A

C21H24O5 — CID 139591226

IUPAC(4R,10E,13E,15S,19R)-7,18-dihydroxy-6,14,19-trimethyl-16-oxatricyclo[13.2.2.04,8]nonadeca-1(18),5,7,10,13-pentaene-9,17-dione
SMILESC[C@@H]1[C@H]2/C(=C/C/C=C/C(=O)C3=C(C(=C[C@H]3CCC(=C1O)C(=O)O2)C)O)/C
InChIInChI=1S/C21H24O5/c1-11-6-4-5-7-16(22)17-14(10-12(2)18(17)23)8-9-15-19(24)13(3)20(11)26-21(15)25/h5-7,10,13-14,20,23-24H,4,8-9H2,1-3H3/b7-5+,11-6+/t13-,14+,20+/m0/s1
InChIKeyDYZFANQRHBSDBT-AZXXQGMOSA-N
MW356.40 g/mol
LogP3.10
Rot. Bonds

About Hainanmycin A

Hainanmycin A (PubChem CID 139591226) has the molecular formula C21H24O5 and a molecular weight of 356.40 g/mol. Its IUPAC name is (4R,10E,13E,15S,19R)-7,18-dihydroxy-6,14,19-trimethyl-16-oxatricyclo[13.2.2.04,8]nonadeca-1(18),5,7,10,13-pentaene-9,17-dione.

Molecular Properties

Compound NameHainanmycin A
PubChem CID139591226
Molecular FormulaC21H24O5
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name(4R,10E,13E,15S,19R)-7,18-dihydroxy-6,14,19-trimethyl-16-oxatricyclo[13.2.2.04,8]nonadeca-1(18),5,7,10,13-pentaene-9,17-dione
SMILESC[C@@H]1[C@H]2/C(=C/C/C=C/C(=O)C3=C(C(=C[C@H]3CCC(=C1O)C(=O)O2)C)O)/C
InChIInChI=1S/C21H24O5/c1-11-6-4-5-7-16(22)17-14(10-12(2)18(17)23)8-9-15-19(24)13(3)20(11)26-21(15)25/h5-7,10,13-14,20,23-24H,4,8-9H2,1-3H3/b7-5+,11-6+/t13-,14+,20+/m0/s1
InChIKeyDYZFANQRHBSDBT-AZXXQGMOSA-N
XLogP3.10
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity806

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 Hainanmycin A?
The IUPAC name of Hainanmycin A (CID 139591226) is (4R,10E,13E,15S,19R)-7,18-dihydroxy-6,14,19-trimethyl-16-oxatricyclo[13.2.2.04,8]nonadeca-1(18),5,7,10,13-pentaene-9,17-dione.
What is the SMILES notation for Hainanmycin A?
The canonical SMILES for Hainanmycin A is C[C@@H]1[C@H]2/C(=C/C/C=C/C(=O)C3=C(C(=C[C@H]3CCC(=C1O)C(=O)O2)C)O)/C.
What is the InChIKey of Hainanmycin A?
The InChIKey is DYZFANQRHBSDBT-AZXXQGMOSA-N. The full InChI is InChI=1S/C21H24O5/c1-11-6-4-5-7-16(22)17-14(10-12(2)18(17)23)8-9-15-19(24)13(3)20(11)26-21(15)25/h5-7,10,13-14,20,23-24H,4,8-9H2,1-3H3/b7-5+,11-6+/t13-,14+,20+/m0/s1.
What are the key properties of Hainanmycin A?
Hainanmycin A has a molecular weight of 356.40 g/mol, XLogP of 3.10, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Hainanmycin A is sourced from PubChem (CID 139591226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).