(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one

C19H25NO4 — CID 143752242

IUPAC(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one
SMILESCNc1cc(O)c2c(c1)/C=C/C[C@H](O)C/C=C/[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C19H25NO4/c1-12-6-4-8-16(21)9-5-7-14-10-15(20-3)11-17(22)18(14)19(23)24-13(12)2/h4-7,10-13,16,20-22H,8-9H2,1-3H3/b6-4+,7-5+/t12-,13+,16-/m1/s1
InChIKeyBWFPFOCCLCVBNK-KTVCPVJHSA-N
MW331.41 g/mol
LogP3.34
Rot. Bonds1

About (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one

(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one (PubChem CID 143752242) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one.

Molecular Properties

Compound Name(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one
PubChem CID143752242
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one
SMILESCNc1cc(O)c2c(c1)/C=C/C[C@H](O)C/C=C/[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C19H25NO4/c1-12-6-4-8-16(21)9-5-7-14-10-15(20-3)11-17(22)18(14)19(23)24-13(12)2/h4-7,10-13,16,20-22H,8-9H2,1-3H3/b6-4+,7-5+/t12-,13+,16-/m1/s1
InChIKeyBWFPFOCCLCVBNK-KTVCPVJHSA-N
XLogP3.34
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750253
(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58453146
(6Z,12Z)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 166815257
(5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 165097055
(6Z,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636332
(4R,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58305037
(5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304385
2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid
CID 143752264
(4S,5R,6E,9S,10S,12E)-7-fluoro-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 10238039
(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 126636669
(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750273
(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888689

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one?
The IUPAC name of (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one (CID 143752242) is (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one.
What is the SMILES notation for (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one?
The canonical SMILES for (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one is CNc1cc(O)c2c(c1)/C=C/C[C@H](O)C/C=C/[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one?
The InChIKey is BWFPFOCCLCVBNK-KTVCPVJHSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12-6-4-8-16(21)9-5-7-14-10-15(20-3)11-17(22)18(14)19(23)24-13(12)2/h4-7,10-13,16,20-22H,8-9H2,1-3H3/b6-4+,7-5+/t12-,13+,16-/m1/s1.
What are the key properties of (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one?
(4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one has a molecular weight of 331.41 g/mol, XLogP of 3.34, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6E,9R,11E)-9,17-dihydroxy-4,5-dimethyl-15-(methylamino)-3-oxabicyclo[11.4.0]heptadeca-1(13),6,11,14,16-pentaen-2-one is sourced from PubChem (CID 143752242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).