[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate

C45H72N2O11 — CID 59058264

About [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate (PubChem CID 59058264) has the molecular formula C45H72N2O11 and a molecular weight of 817.07 g/mol. Its IUPAC name is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate
• PubChem CID: 59058264
• Molecular Formula: C45H72N2O11
• Molecular Weight: 817.07 g/mol
• Exact Mass: 816.51
• IUPAC Name: [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCNC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@H](C)NC(C)=O
• InChI: InChI=1S/C45H72N2O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46-41(53)58-37(30(4)47-31(5)48)40(52)57-32-26-45(55)29(3)38-43(8,33(49)25-34-44(38,54)27-56-34)39(51)36(50)35(28(32)2)42(45,6)7/h13-14,16-17,29-30,32-34,36-38,49-50,54-55H,9-12,15,18-27H2,1-8H3,(H,46,53)(H,47,48)/b14-13-,17-16-/t29-,30-,32-,33-,34+,36+,37+,38-,43+,44-,45+/m0/s1
• InChIKey: PHPHOMHWFHGXFK-XNMMYLGISA-N
• XLogP: 5.52
• TPSA: 200.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	817.07
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate?

The IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate (CID 59058264) is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate.

What is the SMILES notation for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate?

The canonical SMILES for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate is CCCCC/C=C\C/C=C\CCCCCCCNC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@H](C)NC(C)=O.

What is the InChIKey of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate?

The InChIKey is PHPHOMHWFHGXFK-XNMMYLGISA-N. The full InChI is InChI=1S/C45H72N2O11/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46-41(53)58-37(30(4)47-31(5)48)40(52)57-32-26-45(55)29(3)38-43(8,33(49)25-34-44(38,54)27-56-34)39(51)36(50)35(28(32)2)42(45,6)7/h13-14,16-17,29-30,32-34,36-38,49-50,54-55H,9-12,15,18-27H2,1-8H3,(H,46,53)(H,47,48)/b14-13-,17-16-/t29-,30-,32-,33-,34+,36+,37+,38-,43+,44-,45+/m0/s1.

What are the key properties of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate?

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate has a molecular weight of 817.07 g/mol, XLogP of 5.52, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-[[(8Z,11Z)-heptadeca-8,11-dienyl]carbamoyloxy]butanoate is sourced from PubChem (CID 59058264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).