[(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate

C32H42O7 — CID 163099828

IUPAC[(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C=C[C@H](O)[C@@]34[C@@H](O)CC[C@@]5(C)CCC6(CCCC6)C(=COC32CCC2=CC(=O)OC2)[C@@]154
InChIInChI=1S/C32H42O7/c1-20(33)39-25-17-28(3)12-8-24(35)32-23(34)7-11-27(2)14-15-29(9-4-5-10-29)22(31(25,27)32)19-38-30(28,32)13-6-21-16-26(36)37-18-21/h8,12,16,19,23-25,34-35H,4-7,9-11,13-15,17-18H2,1-3H3/t23-,24-,25+,27-,28-,30?,31+,32-/m0/s1
InChIKeyGSHUNGDXRHEBGZ-YNSWINSCSA-N
MW538.68 g/mol
LogP4.66
Rot. Bonds4

About [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate

[(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate (PubChem CID 163099828) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate.

Molecular Properties

Compound Name[(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate
PubChem CID163099828
Molecular FormulaC32H42O7
Molecular Weight538.68 g/mol
Exact Mass538.29
IUPAC Name[(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)C=C[C@H](O)[C@@]34[C@@H](O)CC[C@@]5(C)CCC6(CCCC6)C(=COC32CCC2=CC(=O)OC2)[C@@]154
InChIInChI=1S/C32H42O7/c1-20(33)39-25-17-28(3)12-8-24(35)32-23(34)7-11-27(2)14-15-29(9-4-5-10-29)22(31(25,27)32)19-38-30(28,32)13-6-21-16-26(36)37-18-21/h8,12,16,19,23-25,34-35H,4-7,9-11,13-15,17-18H2,1-3H3/t23-,24-,25+,27-,28-,30?,31+,32-/m0/s1
InChIKeyGSHUNGDXRHEBGZ-YNSWINSCSA-N
XLogP4.66
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate 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

[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 163100977
[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162837932
[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162832687
[4,5-dihydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162935093
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
CID 162922357
[6-hydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 162960737
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
CID 162838423
[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162829370
[(1R,3R,4R,4aS,8S,8aS)-8-cyclopentyl-4-hydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162833744
[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate
CID 162973082
[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162950305

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate?
The IUPAC name of [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate (CID 163099828) is [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate.
What is the SMILES notation for [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate?
The canonical SMILES for [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)C=C[C@H](O)[C@@]34[C@@H](O)CC[C@@]5(C)CCC6(CCCC6)C(=COC32CCC2=CC(=O)OC2)[C@@]154.
What is the InChIKey of [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate?
The InChIKey is GSHUNGDXRHEBGZ-YNSWINSCSA-N. The full InChI is InChI=1S/C32H42O7/c1-20(33)39-25-17-28(3)12-8-24(35)32-23(34)7-11-27(2)14-15-29(9-4-5-10-29)22(31(25,27)32)19-38-30(28,32)13-6-21-16-26(36)37-18-21/h8,12,16,19,23-25,34-35H,4-7,9-11,13-15,17-18H2,1-3H3/t23-,24-,25+,27-,28-,30?,31+,32-/m0/s1.
What are the key properties of [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate?
[(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate has a molecular weight of 538.68 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S,11R,13R,16S,17S)-16,17-dihydroxy-9,13-dimethyl-2-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[3-oxapentacyclo[7.7.3.01,10.02,13.05,10]nonadeca-4,14-diene-6,1'-cyclopentane]-11-yl] acetate is sourced from PubChem (CID 163099828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).