[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

About [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158169987) has the molecular formula C45H57NO15S and a molecular weight of 884.01 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name	[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID	158169987
Molecular Formula	C45H57NO15S
Molecular Weight	884.01 g/mol
Exact Mass	883.34
IUPAC Name	[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES	CCOC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c4cccs4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChI	InChI=1S/C45H57NO15S/c1-11-55-40(53)58-33-31-23(2)27(57-37(50)24(3)32(28-18-15-19-62-28)46-39(52)61-41(5,6)7)21-45(54,42(31,8)9)36(59-38(51)26-16-13-12-14-17-26)34-43(10,35(33)49)29(48)20-30-44(34,22-56-30)60-25(4)47/h12-19,24,27,29-30,32-34,36,48,54H,11,20-22H2,1-10H3,(H,46,52)/t24-,27+,29+,30-,32-,33-,34?,36?,43-,44+,45-/m1/s1
InChIKey	VTWMXRBBOPEAGG-HQNKTXPGSA-N
XLogP	5.78
TPSA	219.52 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	10
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.01
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158169987) is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCOC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c4cccs4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is VTWMXRBBOPEAGG-HQNKTXPGSA-N. The full InChI is InChI=1S/C45H57NO15S/c1-11-55-40(53)58-33-31-23(2)27(57-37(50)24(3)32(28-18-15-19-62-28)46-39(52)61-41(5,6)7)21-45(54,42(31,8)9)36(59-38(51)26-16-13-12-14-17-26)34-43(10,35(33)49)29(48)20-30-44(34,22-56-30)60-25(4)47/h12-19,24,27,29-30,32-34,36,48,54H,11,20-22H2,1-10H3,(H,46,52)/t24-,27+,29+,30-,32-,33-,34?,36?,43-,44+,45-/m1/s1.

What are the key properties of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

Where does this data come from?

All data for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158169987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).