1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C43H71NO10 — CID 91337208

About 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 91337208) has the molecular formula C43H71NO10 and a molecular weight of 762.04 g/mol. Its IUPAC name is 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 91337208
• Molecular Formula: C43H71NO10
• Molecular Weight: 762.04 g/mol
• Exact Mass: 761.51
• IUPAC Name: 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: CC(C)OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OC1CC2C3(C)CC(O)C(C4(C)CCC(C(C)(C)O)O4)C3(C)CCC23CC32CCC(O)C(C)(C)C12
• InChI: InChI=1S/C43H71NO10/c1-24(2)51-31(47)14-13-25(44-35(49)54-36(3,4)5)34(48)52-27-21-28-40(11)22-26(45)32(41(12)17-16-30(53-41)38(8,9)50)39(40,10)19-20-42(28)23-43(42)18-15-29(46)37(6,7)33(27)43/h24-30,32-33,45-46,50H,13-23H2,1-12H3,(H,44,49)
• InChIKey: ZYANMYMWEPWFGR-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.04
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 91337208) is 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OC1CC2C3(C)CC(O)C(C4(C)CCC(C(C)(C)O)O4)C3(C)CCC23CC32CCC(O)C(C)(C)C12.

What is the InChIKey of 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is ZYANMYMWEPWFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71NO10/c1-24(2)51-31(47)14-13-25(44-35(49)54-36(3,4)5)34(48)52-27-21-28-40(11)22-26(45)32(41(12)17-16-30(53-41)38(8,9)50)39(40,10)19-20-42(28)23-43(42)18-15-29(46)37(6,7)33(27)43/h24-30,32-33,45-46,50H,13-23H2,1-12H3,(H,44,49).

What are the key properties of 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 762.04 g/mol, XLogP of 6.61, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[6,14-dihydroxy-15-[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] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 91337208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).