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

C36H56O6 — CID 163005829

About [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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 163005829) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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: 163005829
• Molecular Formula: C36H56O6
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.41
• IUPAC Name: [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
• SMILES: C=C(C)[C@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H](OC)O1
• InChI: InChI=1S/C36H56O6/c1-20(2)16-29(38)42-28-12-13-33(7)25-11-14-35-19-36(35,34(25,8)27(37)18-26(33)32(28,5)6)15-10-23(35)22-17-24(30(39)21(3)4)41-31(22)40-9/h16,22-28,30-31,37,39H,3,10-15,17-19H2,1-2,4-9H3/t22-,23-,24+,25+,26-,27+,28-,30-,31+,33+,34-,35+,36+/m0/s1
• InChIKey: VPWHAUFGDJELAT-WSMJOJBLSA-N
• XLogP: 6.59
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate (CID 163005829) is [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate is C=C(C)[C@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]3C[C@@H](O)[C@]24C)[C@H](OC)O1.

What is the InChIKey of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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 VPWHAUFGDJELAT-WSMJOJBLSA-N. The full InChI is InChI=1S/C36H56O6/c1-20(2)16-29(38)42-28-12-13-33(7)25-11-14-35-19-36(35,34(25,8)27(37)18-26(33)32(28,5)6)15-10-23(35)22-17-24(30(39)21(3)4)41-31(22)40-9/h16,22-28,30-31,37,39H,3,10-15,17-19H2,1-2,4-9H3/t22-,23-,24+,25+,26-,27+,28-,30-,31+,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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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 584.84 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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)-5-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methoxyoxolan-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 163005829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).