[(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate

C45H56ClNO14 — CID 25151739

About [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate

[(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate (PubChem CID 25151739) has the molecular formula C45H56ClNO14 and a molecular weight of 870.39 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate
• PubChem CID: 25151739
• Molecular Formula: C45H56ClNO14
• Molecular Weight: 870.39 g/mol
• Exact Mass: 869.34
• IUPAC Name: [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)[C@@](C)(Cl)[C@H](C)O)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C45H56ClNO14/c1-23-29(60-39(54)34(52)33(28-17-13-10-14-18-28)47-40(55)43(8,46)24(2)48)20-45(56)38(57-21-27-15-11-9-12-16-27)36-42(7,30(51)19-31-44(36,22-58-31)61-26(4)50)37(53)35(59-25(3)49)32(23)41(45,5)6/h9-18,24,29-31,33-36,38,48,51-52,56H,19-22H2,1-8H3,(H,47,55)/t24-,29-,30-,31?,33-,34+,35+,36-,38-,42+,43-,44-,45+/m0/s1
• InChIKey: QRUNKHGFSCJGQI-MKFDHOMUSA-N
• XLogP: 3.16
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.39
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate?

The IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate (CID 25151739) is [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)[C@@](C)(Cl)[C@H](C)O)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate?

The InChIKey is QRUNKHGFSCJGQI-MKFDHOMUSA-N. The full InChI is InChI=1S/C45H56ClNO14/c1-23-29(60-39(54)34(52)33(28-17-13-10-14-18-28)47-40(55)43(8,46)24(2)48)20-45(56)38(57-21-27-15-11-9-12-16-27)36-42(7,30(51)19-31-44(36,22-58-31)61-26(4)50)37(53)35(59-25(3)49)32(23)41(45,5)6/h9-18,24,29-31,33-36,38,48,51-52,56H,19-22H2,1-8H3,(H,47,55)/t24-,29-,30-,31?,33-,34+,35+,36-,38-,42+,43-,44-,45+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate?

[(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate has a molecular weight of 870.39 g/mol, XLogP of 3.16, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[[(2S,3S)-2-chloro-3-hydroxy-2-methylbutanoyl]amino]-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 25151739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).