[(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C47H59NO13 — CID 89234321

About [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 89234321) has the molecular formula C47H59NO13 and a molecular weight of 845.98 g/mol. Its IUPAC name is [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• PubChem CID: 89234321
• Molecular Formula: C47H59NO13
• Molecular Weight: 845.98 g/mol
• Exact Mass: 845.40
• IUPAC Name: [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• SMILES: C=CC1C[C@@H]2[C@H](O1)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]2(C)[C@@H](O)CC2OC[C@]23OC(C)=O)C1(C)C
• InChI: InChI=1S/C47H59NO13/c1-10-29-21-30-37(57-29)34-25(2)31(58-41(53)36(51)35(27-17-13-11-14-18-27)48-42(54)61-43(4,5)6)23-47(55,44(34,7)8)39(59-40(52)28-19-15-12-16-20-28)38-45(30,9)32(50)22-33-46(38,24-56-33)60-26(3)49/h10-20,29-33,35-39,50-51,55H,1,21-24H2,2-9H3,(H,48,54)/t29?,30-,31+,32+,33?,35+,36-,37+,38+,39+,45-,46+,47-/m1/s1
• InChIKey: NLSLHDKYBAHHAW-FBKHPDHCSA-N
• XLogP: 5.29
• TPSA: 196.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.98
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The IUPAC name of [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 89234321) is [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

What is the SMILES notation for [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The canonical SMILES for [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is C=CC1C[C@@H]2[C@H](O1)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]2(C)[C@@H](O)CC2OC[C@]23OC(C)=O)C1(C)C.

What is the InChIKey of [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The InChIKey is NLSLHDKYBAHHAW-FBKHPDHCSA-N. The full InChI is InChI=1S/C47H59NO13/c1-10-29-21-30-37(57-29)34-25(2)31(58-41(53)36(51)35(27-17-13-11-14-18-27)48-42(54)61-43(4,5)6)23-47(55,44(34,7)8)39(59-40(52)28-19-15-12-16-20-28)38-45(30,9)32(50)22-33-46(38,24-56-33)60-26(3)49/h10-20,29-33,35-39,50-51,55H,1,21-24H2,2-9H3,(H,48,54)/t29?,30-,31+,32+,33?,35+,36-,37+,38+,39+,45-,46+,47-/m1/s1.

What are the key properties of [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

[(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 845.98 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6S,7S,8S,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-8,16-dihydroxy-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-7,19,20,20-tetramethyl-3,11-dioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 89234321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).