(3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione

C29H40ClNO8 — CID 91042718

IUPAC(3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
SMILESCc1nc(C=C(Cl)[C@@H]2CC3(O)OC3(C)CCC[C@H](C)C[C@H](CC3CO3)C(=O)C3(CCC3)[C@@H](O)CC(=O)O2)co1
InChIInChI=1S/C29H40ClNO8/c1-17-6-4-7-27(3)29(35,39-27)14-23(22(30)12-20-15-36-18(2)31-20)38-25(33)13-24(32)28(8-5-9-28)26(34)19(10-17)11-21-16-37-21/h12,15,17,19,21,23-24,32,35H,4-11,13-14,16H2,1-3H3/t17-,19+,21?,23-,24-,27?,29?/m0/s1
InChIKeyCPNLBRYAMCJSIL-UDUPEIDWSA-N
MW566.09 g/mol
LogP4.45
Rot. Bonds4

About (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione

(3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione (PubChem CID 91042718) has the molecular formula C29H40ClNO8 and a molecular weight of 566.09 g/mol. Its IUPAC name is (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione.

Molecular Properties

Compound Name(3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
PubChem CID91042718
Molecular FormulaC29H40ClNO8
Molecular Weight566.09 g/mol
Exact Mass565.24
IUPAC Name(3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
SMILESCc1nc(C=C(Cl)[C@@H]2CC3(O)OC3(C)CCC[C@H](C)C[C@H](CC3CO3)C(=O)C3(CCC3)[C@@H](O)CC(=O)O2)co1
InChIInChI=1S/C29H40ClNO8/c1-17-6-4-7-27(3)29(35,39-27)14-23(22(30)12-20-15-36-18(2)31-20)38-25(33)13-24(32)28(8-5-9-28)26(34)19(10-17)11-21-16-37-21/h12,15,17,19,21,23-24,32,35H,4-11,13-14,16H2,1-3H3/t17-,19+,21?,23-,24-,27?,29?/m0/s1
InChIKeyCPNLBRYAMCJSIL-UDUPEIDWSA-N
XLogP4.45
TPSA134.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.09
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione 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

3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 142025417
10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 142652967
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
(1S,7S,10R,11S,12S)-3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90863650
3-[1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 72763537
(1S,3S,7S,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10719407
(3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
CID 10174732
(4S,7R,8S,9S,16S)-16-[1-chloro-2-[2-(hydroxymethyl)-1,3-oxazol-4-yl]ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90732215
(1S,3S,7S,10R,11S,12S,16S)-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87798265
(3S,7S,10R,11S,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87797789
(3S,7S,10R,11S,12S)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-12,16-dimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
CID 11678246
(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10813882

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione?
The IUPAC name of (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione (CID 91042718) is (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione.
What is the SMILES notation for (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione?
The canonical SMILES for (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione is Cc1nc(C=C(Cl)[C@@H]2CC3(O)OC3(C)CCC[C@H](C)C[C@H](CC3CO3)C(=O)C3(CCC3)[C@@H](O)CC(=O)O2)co1.
What is the InChIKey of (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione?
The InChIKey is CPNLBRYAMCJSIL-UDUPEIDWSA-N. The full InChI is InChI=1S/C29H40ClNO8/c1-17-6-4-7-27(3)29(35,39-27)14-23(22(30)12-20-15-36-18(2)31-20)38-25(33)13-24(32)28(8-5-9-28)26(34)19(10-17)11-21-16-37-21/h12,15,17,19,21,23-24,32,35H,4-11,13-14,16H2,1-3H3/t17-,19+,21?,23-,24-,27?,29?/m0/s1.
What are the key properties of (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione?
(3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione has a molecular weight of 566.09 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10R,12S)-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-1,7-dihydroxy-12,16-dimethyl-10-(oxiran-2-ylmethyl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione is sourced from PubChem (CID 91042718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).