[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate

C36H58O8 — CID 162957050

About [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate (PubChem CID 162957050) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
• PubChem CID: 162957050
• Molecular Formula: C36H58O8
• Molecular Weight: 618.85 g/mol
• Exact Mass: 618.41
• IUPAC Name: [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
• SMILES: CO[C@@H]1O[C@@H]([C@H](O)[C@@](C)(O)CO)C[C@H]1[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]2C[C@@H](O)[C@]13C
• InChI: InChI=1S/C36H58O8/c1-20(2)15-28(39)44-27-11-12-32(5)24-10-13-35-18-36(35,34(24,7)26(38)17-25(32)31(27,3)4)14-9-22(35)21-16-23(43-30(21)42-8)29(40)33(6,41)19-37/h15,21-27,29-30,37-38,40-41H,9-14,16-19H2,1-8H3/t21-,22-,23+,24+,25-,26+,27-,29-,30+,32+,33-,34-,35+,36+/m0/s1
• InChIKey: HJLXIEMILCSVEY-FVEVKBMMSA-N
• XLogP: 4.76
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.85
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate?

The IUPAC name of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate (CID 162957050) is [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate.

What is the SMILES notation for [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate?

The canonical SMILES for [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate is CO[C@@H]1O[C@@H]([C@H](O)[C@@](C)(O)CO)C[C@H]1[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]2C[C@@H](O)[C@]13C.

What is the InChIKey of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate?

The InChIKey is HJLXIEMILCSVEY-FVEVKBMMSA-N. The full InChI is InChI=1S/C36H58O8/c1-20(2)15-28(39)44-27-11-12-32(5)24-10-13-35-18-36(35,34(24,7)26(38)17-25(32)31(27,3)4)14-9-22(35)21-16-23(43-30(21)42-8)29(40)33(6,41)19-37/h15,21-27,29-30,37-38,40-41H,9-14,16-19H2,1-8H3/t21-,22-,23+,24+,25-,26+,27-,29-,30+,32+,33-,34-,35+,36+/m0/s1.

What are the key properties of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate?

[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate has a molecular weight of 618.85 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-methoxy-5-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate is sourced from PubChem (CID 162957050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).