methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate

C32H50O5 — CID 59928370

About methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate

methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate (PubChem CID 59928370) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate
• PubChem CID: 59928370
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate
• SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC(O)C5OCOC[C@@]5(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C32H50O5/c1-19-10-13-32(27(34)35-7)15-14-30(5)21(25(32)20(19)2)8-9-24-28(3)16-22(33)26-29(4,17-36-18-37-26)23(28)11-12-31(24,30)6/h8,19-20,22-26,33H,9-18H2,1-7H3/t19-,20+,22?,23?,24?,25?,26?,28+,29+,30-,31-,32+/m1/s1
• InChIKey: BRBNILJFTXBIFB-RCNUGVJBSA-N
• XLogP: 6.14
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate?

The IUPAC name of methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate (CID 59928370) is methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate.

What is the SMILES notation for methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate?

The canonical SMILES for methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC(O)C5OCOC[C@@]5(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate?

The InChIKey is BRBNILJFTXBIFB-RCNUGVJBSA-N. The full InChI is InChI=1S/C32H50O5/c1-19-10-13-32(27(34)35-7)15-14-30(5)21(25(32)20(19)2)8-9-24-28(3)16-22(33)26-29(4,17-36-18-37-26)23(28)11-12-31(24,30)6/h8,19-20,22-26,33H,9-18H2,1-7H3/t19-,20+,22?,23?,24?,25?,26?,28+,29+,30-,31-,32+/m1/s1.

What are the key properties of methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate?

methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate has a molecular weight of 514.75 g/mol, XLogP of 6.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,10R,14R,15S,18S,21R,22S)-4-hydroxy-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylate is sourced from PubChem (CID 59928370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).