[(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C42H69NO9 — CID 59576682

About [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 59576682) has the molecular formula C42H69NO9 and a molecular weight of 732.01 g/mol. Its IUPAC name is [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 59576682
• Molecular Formula: C42H69NO9
• Molecular Weight: 732.01 g/mol
• Exact Mass: 731.50
• IUPAC Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(=O)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]3C1(C)C
• InChI: InChI=1S/C42H69NO9/c1-23(2)30(43-34(47)52-35(4,5)6)33(46)50-26-20-27-39(12)21-25(45)31(40(13)16-14-29(51-40)37(9,10)48)38(39,11)18-19-41(27)22-42(41)17-15-28(49-24(3)44)36(7,8)32(26)42/h23,25-32,45,48H,14-22H2,1-13H3,(H,43,47)/t25-,26-,27?,28-,29-,30-,31-,32-,38+,39-,40+,41?,42+/m0/s1
• InChIKey: WWZVOROVODMRGG-KTYFPKOZSA-N
• XLogP: 7.11
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.01
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 59576682) is [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(=O)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H]3C1(C)C.

What is the InChIKey of [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is WWZVOROVODMRGG-KTYFPKOZSA-N. The full InChI is InChI=1S/C42H69NO9/c1-23(2)30(43-34(47)52-35(4,5)6)33(46)50-26-20-27-39(12)21-25(45)31(40(13)16-14-29(51-40)37(9,10)48)38(39,11)18-19-41(27)22-42(41)17-15-28(49-24(3)44)36(7,8)32(26)42/h23,25-32,45,48H,14-22H2,1-13H3,(H,43,47)/t25-,26-,27?,28-,29-,30-,31-,32-,38+,39-,40+,41?,42+/m0/s1.

What are the key properties of [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 732.01 g/mol, XLogP of 7.11, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,8R,9S,12S,14S,15R,16R)-6-acetyloxy-14-hydroxy-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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 59576682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).