[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C45H76N2O10 — CID 122436337

About [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 122436337) has the molecular formula C45H76N2O10 and a molecular weight of 805.11 g/mol. Its IUPAC name is [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• PubChem CID: 122436337
• Molecular Formula: C45H76N2O10
• Molecular Weight: 805.11 g/mol
• Exact Mass: 804.55
• IUPAC Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
• SMILES: CC(C)(C)OC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3C[C@H](O)[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/C45H76N2O10/c1-37(2,3)56-35(51)46-22-14-15-26(47-36(52)57-38(4,5)6)34(50)54-28-24-42(12)29-23-27(48)32-39(7,8)30(49)16-19-45(32)25-44(29,45)21-20-41(42,11)33(28)43(13)18-17-31(55-43)40(9,10)53/h26-33,48-49,53H,14-25H2,1-13H3,(H,46,51)(H,47,52)/t26?,27-,28-,29?,30-,31-,32-,33-,41+,42-,43+,44?,45+/m0/s1
• InChIKey: DCGIOARPOLPVCL-ISOLEGEASA-N
• XLogP: 7.19
• TPSA: 172.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.11
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 122436337) is [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

What is the SMILES notation for [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The canonical SMILES for [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3C[C@H](O)[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,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

The InChIKey is DCGIOARPOLPVCL-ISOLEGEASA-N. The full InChI is InChI=1S/C45H76N2O10/c1-37(2,3)56-35(51)46-22-14-15-26(47-36(52)57-38(4,5)6)34(50)54-28-24-42(12)29-23-27(48)32-39(7,8)30(49)16-19-45(32)25-44(29,45)21-20-41(42,11)33(28)43(13)18-17-31(55-43)40(9,10)53/h26-33,48-49,53H,14-25H2,1-13H3,(H,46,51)(H,47,52)/t26?,27-,28-,29?,30-,31-,32-,33-,41+,42-,43+,44?,45+/m0/s1.

What are the key properties of [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?

[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 805.11 g/mol, XLogP of 7.19, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-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] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 122436337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).