[(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C45H76N2O9 — CID 70833600

About [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 70833600) has the molecular formula C45H76N2O9 and a molecular weight of 789.11 g/mol. Its IUPAC name is [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 70833600
• Molecular Formula: C45H76N2O9
• Molecular Weight: 789.11 g/mol
• Exact Mass: 788.56
• IUPAC Name: [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1
• InChI: InChI=1S/C45H76N2O9/c1-37(2,3)55-35(50)46-24-14-15-27(47-36(51)56-38(4,5)6)34(49)53-28-25-42(12)30-17-16-29-39(7,8)31(48)18-21-44(29)26-45(30,44)23-22-41(42,11)33(28)43(13)20-19-32(54-43)40(9,10)52/h27-33,48,52H,14-26H2,1-13H3,(H,46,50)(H,47,51)/t27-,28-,29-,30?,31-,32-,33-,41+,42-,43+,44+,45?/m0/s1
• InChIKey: JZXNQFYVFKRRLY-VQMRMLAHSA-N
• XLogP: 8.21
• TPSA: 152.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.11
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 70833600) is [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1.

What is the InChIKey of [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is JZXNQFYVFKRRLY-VQMRMLAHSA-N. The full InChI is InChI=1S/C45H76N2O9/c1-37(2,3)55-35(50)46-24-14-15-27(47-36(51)56-38(4,5)6)34(49)53-28-25-42(12)30-17-16-29-39(7,8)31(48)18-21-44(29)26-45(30,44)23-22-41(42,11)33(28)43(13)20-19-32(54-43)40(9,10)52/h27-33,48,52H,14-26H2,1-13H3,(H,46,50)(H,47,51)/t27-,28-,29-,30?,31-,32-,33-,41+,42-,43+,44+,45?/m0/s1.

What are the key properties of [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 789.11 g/mol, XLogP of 8.21, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 70833600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).