cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate

C35H45NO10S — CID 143902254

IUPACcyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate
SMILESCC1=C2C(OC(=O)C3CC3)C(=O)[C@]3(C)C(O)CC4OC[C@H]4C34C[C@](O)(C[C@@H]1OC(=O)CCc1cccs1)[C@]24C.NC(=O)OC1CCC1
InChIInChI=1S/C30H36O8S.C5H9NO2/c1-15-20(37-22(32)9-8-17-5-4-10-39-17)12-29(35)14-30-18-13-36-19(18)11-21(31)27(30,2)25(33)24(23(15)28(29,30)3)38-26(34)16-6-7-16;6-5(7)8-4-2-1-3-4/h4-5,10,16,18-21,24,31,35H,6-9,11-14H2,1-3H3;4H,1-3H2,(H2,6,7)/t18-,19?,20+,21?,24?,27+,28+,29-,30?;/m1./s1
InChIKeyIPNWHKSBIFDUEK-JQLIMYGLSA-N
MW671.81 g/mol
LogP3.76
Rot. Bonds7

About cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate

cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate (PubChem CID 143902254) has the molecular formula C35H45NO10S and a molecular weight of 671.81 g/mol. Its IUPAC name is cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Namecyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate
PubChem CID143902254
Molecular FormulaC35H45NO10S
Molecular Weight671.81 g/mol
Exact Mass671.28
IUPAC Namecyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate
SMILESCC1=C2C(OC(=O)C3CC3)C(=O)[C@]3(C)C(O)CC4OC[C@H]4C34C[C@](O)(C[C@@H]1OC(=O)CCc1cccs1)[C@]24C.NC(=O)OC1CCC1
InChIInChI=1S/C30H36O8S.C5H9NO2/c1-15-20(37-22(32)9-8-17-5-4-10-39-17)12-29(35)14-30-18-13-36-19(18)11-21(31)27(30,2)25(33)24(23(15)28(29,30)3)38-26(34)16-6-7-16;6-5(7)8-4-2-1-3-4/h4-5,10,16,18-21,24,31,35H,6-9,11-14H2,1-3H3;4H,1-3H2,(H2,6,7)/t18-,19?,20+,21?,24?,27+,28+,29-,30?;/m1./s1
InChIKeyIPNWHKSBIFDUEK-JQLIMYGLSA-N
XLogP3.76
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 24772805
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(cyclobutyloxycarbonylamino)-2-hydroxy-3-thiophen-2-ylpropanoate
CID 44539518
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-16-(3-phenylpropanoyloxy)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 134340535
1-[2-(1-aminoethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119435747
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10290502
CID 166534454
CID 166534454
ethyl 4-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54867048
[(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate
CID 59898308
2-(2-thiophen-2-ylethyl)bicyclo[2.2.1]heptan-2-amine
CID 65020002
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-cyclohexyl-2-hydroxy-3-(thiophene-2-carbonylamino)propanoate
CID 59040312
ethyl 2-[1-(2-thiophen-2-ylethyl)cyclopentyl]acetate
CID 10778190
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-15-[(2R,3S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 2-methoxybenzoate
CID 42620114

Frequently Asked Questions

What is the IUPAC name of cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate?
The IUPAC name of cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate (CID 143902254) is cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate.
What is the SMILES notation for cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate?
The canonical SMILES for cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate is CC1=C2C(OC(=O)C3CC3)C(=O)[C@]3(C)C(O)CC4OC[C@H]4C34C[C@](O)(C[C@@H]1OC(=O)CCc1cccs1)[C@]24C.NC(=O)OC1CCC1.
What is the InChIKey of cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate?
The InChIKey is IPNWHKSBIFDUEK-JQLIMYGLSA-N. The full InChI is InChI=1S/C30H36O8S.C5H9NO2/c1-15-20(37-22(32)9-8-17-5-4-10-39-17)12-29(35)14-30-18-13-36-19(18)11-21(31)27(30,2)25(33)24(23(15)28(29,30)3)38-26(34)16-6-7-16;6-5(7)8-4-2-1-3-4/h4-5,10,16,18-21,24,31,35H,6-9,11-14H2,1-3H3;4H,1-3H2,(H2,6,7)/t18-,19?,20+,21?,24?,27+,28+,29-,30?;/m1./s1.
What are the key properties of cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate?
cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate has a molecular weight of 671.81 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl carbamate;[(2R,8S,13S,15S,17S)-7,15-dihydroxy-8,12,17-trimethyl-9-oxo-13-(3-thiophen-2-ylpropanoyloxy)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-10-yl] cyclopropanecarboxylate is sourced from PubChem (CID 143902254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).