[(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

C44H55NO14S — CID 44539518

About [(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

[(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 (PubChem CID 44539518) has the molecular formula C44H55NO14S and a molecular weight of 853.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 44539518
• Molecular Formula: C44H55NO14S
• Molecular Weight: 853.98 g/mol
• Exact Mass: 853.33
• IUPAC Name: [(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
• SMILES: CCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC4CCC4)c4cccs4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C44H55NO14S/c1-7-31(48)58-35-32-23(2)27(57-39(51)34(49)33(28-17-12-18-60-28)45-40(52)56-26-15-11-16-26)20-44(53,41(32,4)5)38(54-21-25-13-9-8-10-14-25)36-42(6,37(35)50)29(47)19-30-43(36,22-55-30)59-24(3)46/h8-10,12-14,17-18,26-27,29-30,33-36,38,47,49,53H,7,11,15-16,19-22H2,1-6H3,(H,45,52)/t27-,29-,30+,33-,34+,35+,36?,38?,42+,43-,44+/m0/s1
• InChIKey: NXOHWAFYLXDKPT-RVDIMWDVSA-N
• XLogP: 4.40
• TPSA: 213.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.98
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC4CCC4)c4cccs4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(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?

The InChIKey is NXOHWAFYLXDKPT-RVDIMWDVSA-N. The full InChI is InChI=1S/C44H55NO14S/c1-7-31(48)58-35-32-23(2)27(57-39(51)34(49)33(28-17-12-18-60-28)45-40(52)56-26-15-11-16-26)20-44(53,41(32,4)5)38(54-21-25-13-9-8-10-14-25)36-42(6,37(35)50)29(47)19-30-43(36,22-55-30)59-24(3)46/h8-10,12-14,17-18,26-27,29-30,33-36,38,47,49,53H,7,11,15-16,19-22H2,1-6H3,(H,45,52)/t27-,29-,30+,33-,34+,35+,36?,38?,42+,43-,44+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 853.98 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 44539518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).