7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

C46H77NO10 — CID 122436339

About 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate

7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (PubChem CID 122436339) has the molecular formula C46H77NO10 and a molecular weight of 804.12 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.

Molecular Properties

• Compound Name: 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
• PubChem CID: 122436339
• Molecular Formula: C46H77NO10
• Molecular Weight: 804.12 g/mol
• Exact Mass: 803.55
• IUPAC Name: 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
• SMILES: CC(C)(C)OC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](O)C(C)(C)[C@H]12
• InChI: InChI=1S/C46H77NO10/c1-38(2,3)56-33(50)17-15-14-16-27(47-37(52)57-39(4,5)6)36(51)54-29-24-30-43(12)25-28(48)34(44(13)20-19-32(55-44)41(9,10)53)42(43,11)22-23-45(30)26-46(45)21-18-31(49)40(7,8)35(29)46/h27-32,34-35,48-49,53H,14-26H2,1-13H3,(H,47,52)/t27-,28-,29-,30?,31-,32-,34-,35-,42+,43-,44+,45?,46+/m0/s1
• InChIKey: QNOJIXVEPCRULQ-BKNNMWLMSA-N
• XLogP: 7.78
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.12
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
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 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?

The IUPAC name of 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate (CID 122436339) is 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate.

What is the SMILES notation for 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?

The canonical SMILES for 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is CC(C)(C)OC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](O)C(C)(C)[C@H]12.

What is the InChIKey of 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?

The InChIKey is QNOJIXVEPCRULQ-BKNNMWLMSA-N. The full InChI is InChI=1S/C46H77NO10/c1-38(2,3)56-33(50)17-15-14-16-27(47-37(52)57-39(4,5)6)36(51)54-29-24-30-43(12)25-28(48)34(44(13)20-19-32(55-44)41(9,10)53)42(43,11)22-23-45(30)26-46(45)21-18-31(49)40(7,8)35(29)46/h27-32,34-35,48-49,53H,14-26H2,1-13H3,(H,47,52)/t27-,28-,29-,30?,31-,32-,34-,35-,42+,43-,44+,45?,46+/m0/s1.

What are the key properties of 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate?

7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate has a molecular weight of 804.12 g/mol, XLogP of 7.78, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate is sourced from PubChem (CID 122436339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).