CID 178037339

C31H41BO9 — CID 178037339

IUPAC—
SMILES[B]C12C(O)C3(C)CC14OC(C)(C)OC1(CCC5(C)C(c6ccoc6)OC(=O)CC5C1(C)C2O)C4(C)C3CC(=O)OC
InChIInChI=1S/C31H41BO9/c1-24(2)40-29-10-9-25(3)17(12-20(34)39-21(25)16-8-11-38-14-16)27(29,5)23(36)31(32)22(35)26(4)15-30(31,41-24)28(29,6)18(26)13-19(33)37-7/h8,11,14,17-18,21-23,35-36H,9-10,12-13,15H2,1-7H3
InChIKeyWZVWQEWRTRHFQC-UHFFFAOYSA-N
MW568.47 g/mol
LogP3.62
Rot. Bonds3

About CID 178037339

CID 178037339 (PubChem CID 178037339) has the molecular formula C31H41BO9 and a molecular weight of 568.47 g/mol.

Molecular Properties

Compound NameCID 178037339
PubChem CID178037339
Molecular FormulaC31H41BO9
Molecular Weight568.47 g/mol
Exact Mass568.28
IUPAC Name—
SMILES[B]C12C(O)C3(C)CC14OC(C)(C)OC1(CCC5(C)C(c6ccoc6)OC(=O)CC5C1(C)C2O)C4(C)C3CC(=O)OC
InChIInChI=1S/C31H41BO9/c1-24(2)40-29-10-9-25(3)17(12-20(34)39-21(25)16-8-11-38-14-16)27(29,5)23(36)31(32)22(35)26(4)15-30(31,41-24)28(29,6)18(26)13-19(33)37-7/h8,11,14,17-18,21-23,35-36H,9-10,12-13,15H2,1-7H3
InChIKeyWZVWQEWRTRHFQC-UHFFFAOYSA-N
XLogP3.62
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-(furan-3-yl)-12,15-dihydroxy-7,11,14-trimethyl-4,16-dioxo-5,18-dioxapentacyclo[10.5.1.111,14.01,10.02,7]nonadecan-19-yl]acetate
CID 78158068
methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
CID 178037346
methyl 2-[(1S,2R,5R,6R,10R,11S,12R,13S,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate
CID 16681018
[(2R,4S,5R,9R,10R,13R,14R,15S,16R,18R,19R)-9-(furan-3-yl)-18-hydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8-dioxahexacyclo[14.2.1.02,4.04,13.05,10.014,18]nonadecan-19-yl] 2-methylprop-2-enoate
CID 57333558
[(1S,2S,6S,7R,10S,11R,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(3-methylbutanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] 3-methylbutanoate
CID 162954249
[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 163107159
[(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-diacetyloxy-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-12-yl] 2-methylpropanoate
CID 163028606
methyl 2-[(1S,2R,6R,7R,10S,12S,13R,14R,16R,17R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-10-hydroxy-7,13,15,15-tetramethyl-4-oxo-5,11,19-trioxapentacyclo[10.6.1.01,10.02,7.012,17]nonadecan-14-yl]acetate
CID 163111502
[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-18-(2-methylpropanoyloxy)-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (2R)-2-methylbutanoate
CID 162929740
methyl 2-[4-[(2-chloroacetyl)oxy-(furan-3-yl)methyl]-15,16-dihydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
CID 25141512
[(1S,2R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-18-yl] (2R)-2-methylbutanoate
CID 162858686
methyl 2-[(1R,5R,6R,14S,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 25055005

Frequently Asked Questions

What is the IUPAC name of CID 178037339?
The IUPAC name of CID 178037339 (CID 178037339) is not available.
What is the SMILES notation for CID 178037339?
The canonical SMILES for CID 178037339 is [B]C12C(O)C3(C)CC14OC(C)(C)OC1(CCC5(C)C(c6ccoc6)OC(=O)CC5C1(C)C2O)C4(C)C3CC(=O)OC.
What is the InChIKey of CID 178037339?
The InChIKey is WZVWQEWRTRHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BO9/c1-24(2)40-29-10-9-25(3)17(12-20(34)39-21(25)16-8-11-38-14-16)27(29,5)23(36)31(32)22(35)26(4)15-30(31,41-24)28(29,6)18(26)13-19(33)37-7/h8,11,14,17-18,21-23,35-36H,9-10,12-13,15H2,1-7H3.
What are the key properties of CID 178037339?
CID 178037339 has a molecular weight of 568.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178037339 is sourced from PubChem (CID 178037339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).