14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one

C21H29NO4 — CID 74348698

IUPAC14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(=O)CCC24)C=C3C(O)C1O
InChIInChI=1S/C21H29NO4/c1-19-7-6-12-10-13-17(24)18(25)14(22(2)3)11-20(13)8-9-21(12,26-20)15(19)4-5-16(19)23/h6,10,14-15,17-18,24-25H,4-5,7-9,11H2,1-3H3
InChIKeyDSQHVNQZPJBRJK-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.59
Rot. Bonds1

About 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one

14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one (PubChem CID 74348698) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one.

Molecular Properties

Compound Name14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one
PubChem CID74348698
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one
SMILESCN(C)C1CC23CCC4(O2)C(=CCC2(C)C(=O)CCC24)C=C3C(O)C1O
InChIInChI=1S/C21H29NO4/c1-19-7-6-12-10-13-17(24)18(25)14(22(2)3)11-20(13)8-9-21(12,26-20)15(19)4-5-16(19)23/h6,10,14-15,17-18,24-25H,4-5,7-9,11H2,1-3H3
InChIKeyDSQHVNQZPJBRJK-UHFFFAOYSA-N
XLogP1.59
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one?
The IUPAC name of 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one (CID 74348698) is 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one.
What is the SMILES notation for 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one?
The canonical SMILES for 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one is CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(=O)CCC24)C=C3C(O)C1O.
What is the InChIKey of 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one?
The InChIKey is DSQHVNQZPJBRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-19-7-6-12-10-13-17(24)18(25)14(22(2)3)11-20(13)8-9-21(12,26-20)15(19)4-5-16(19)23/h6,10,14-15,17-18,24-25H,4-5,7-9,11H2,1-3H3.
What are the key properties of 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one?
14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one has a molecular weight of 359.47 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-one is sourced from PubChem (CID 74348698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).