[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate

C46H58N2O12 — CID 71065253

About [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate (PubChem CID 71065253) has the molecular formula C46H58N2O12 and a molecular weight of 830.97 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate
• PubChem CID: 71065253
• Molecular Formula: C46H58N2O12
• Molecular Weight: 830.97 g/mol
• Exact Mass: 830.40
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate
• SMILES: CC(=O)C[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)C(C)C1C2(C)C
• InChI: InChI=1S/C46H58N2O12/c1-24(49)19-30-33-25(2)31(58-40(54)35(51)34(27-15-11-9-12-16-27)47-41(55)48-42(4,5)6)22-46(56,43(33,7)8)38(59-39(53)28-17-13-10-14-18-28)36-44(37(30)52)21-29(44)20-32-45(36,23-57-32)60-26(3)50/h9-18,25,29-36,38,51,56H,19-23H2,1-8H3,(H2,47,48,55)/t25?,29-,30-,31+,32-,33?,34+,35-,36+,38+,44-,45+,46-/m1/s1
• InChIKey: QJSGMKFPYJUOIY-NBAROEPTSA-N
• XLogP: 4.64
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.97
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate (CID 71065253) is [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate is CC(=O)C[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c3ccccc3)C(C)C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate?

The InChIKey is QJSGMKFPYJUOIY-NBAROEPTSA-N. The full InChI is InChI=1S/C46H58N2O12/c1-24(49)19-30-33-25(2)31(58-40(54)35(51)34(27-15-11-9-12-16-27)47-41(55)48-42(4,5)6)22-46(56,43(33,7)8)38(59-39(53)28-17-13-10-14-18-28)36-44(37(30)52)21-29(44)20-32-45(36,23-57-32)60-26(3)50/h9-18,25,29-36,38,51,56H,19-23H2,1-8H3,(H2,47,48,55)/t25?,29-,30-,31+,32-,33?,34+,35-,36+,38+,44-,45+,46-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate has a molecular weight of 830.97 g/mol, XLogP of 4.64, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate is sourced from PubChem (CID 71065253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).