[(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate

C47H61NO14 — CID 24867080

About [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate

[(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate (PubChem CID 24867080) has the molecular formula C47H61NO14 and a molecular weight of 864.00 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate
• PubChem CID: 24867080
• Molecular Formula: C47H61NO14
• Molecular Weight: 864.00 g/mol
• Exact Mass: 863.41
• IUPAC Name: [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H]([C@@H](C)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C47H61NO14/c1-25-31(60-41(54)34(26(2)49)36(30-19-15-12-16-20-30)48-42(55)62-43(5,6)7)22-47(56)40(57-23-29-17-13-11-14-18-29)38-45(10,32(52)21-33-46(38,24-58-33)61-28(4)51)39(53)37(59-27(3)50)35(25)44(47,8)9/h11-20,26,31-34,36-38,40,49,52,56H,21-24H2,1-10H3,(H,48,55)/t26-,31+,32+,33-,34-,36+,37-,38+,40+,45-,46+,47-/m1/s1
• InChIKey: KOBLMDATRUDTEZ-IJBKGUBXSA-N
• XLogP: 4.83
• TPSA: 213.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.00
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate (CID 24867080) is [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H]([C@@H](C)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate?

The InChIKey is KOBLMDATRUDTEZ-IJBKGUBXSA-N. The full InChI is InChI=1S/C47H61NO14/c1-25-31(60-41(54)34(26(2)49)36(30-19-15-12-16-20-30)48-42(55)62-43(5,6)7)22-47(56)40(57-23-29-17-13-11-14-18-29)38-45(10,32(52)21-33-46(38,24-58-33)61-28(4)51)39(53)37(59-27(3)50)35(25)44(47,8)9/h11-20,26,31-34,36-38,40,49,52,56H,21-24H2,1-10H3,(H,48,55)/t26-,31+,32+,33-,34-,36+,37-,38+,40+,45-,46+,47-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate?

[(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate has a molecular weight of 864.00 g/mol, XLogP of 4.83, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,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] (2S,3R)-3-hydroxy-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]butanoate is sourced from PubChem (CID 24867080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).