benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

C42H62O5 — CID 66872516

About benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (PubChem CID 66872516) has the molecular formula C42H62O5 and a molecular weight of 646.95 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
• PubChem CID: 66872516
• Molecular Formula: C42H62O5
• Molecular Weight: 646.95 g/mol
• Exact Mass: 646.46
• IUPAC Name: benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
• SMILES: C=C(C)CO[C@H]1[C@H](OC)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
• InChI: InChI=1S/C42H62O5/c1-27(2)23-46-36-33(44-10)22-42-26-45-25-39(36,7)34(42)17-16-31-32(42)18-19-41(9)35(37(43)47-24-30-14-12-11-13-15-30)38(6,29(5)28(3)4)20-21-40(31,41)8/h11-15,18,28-29,31,33-36H,1,16-17,19-26H2,2-10H3/t29-,31+,33-,34+,35-,36+,38-,39-,40-,41+,42+/m1/s1
• InChIKey: NLCXFVXODUUOFG-ZTBGILSGSA-N
• XLogP: 9.21
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.95
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
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 benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (CID 66872516) is benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.

What is the SMILES notation for benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The canonical SMILES for benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is C=C(C)CO[C@H]1[C@H](OC)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C.

What is the InChIKey of benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The InChIKey is NLCXFVXODUUOFG-ZTBGILSGSA-N. The full InChI is InChI=1S/C42H62O5/c1-27(2)23-46-36-33(44-10)22-42-26-45-25-39(36,7)34(42)17-16-31-32(42)18-19-41(9)35(37(43)47-24-30-14-12-11-13-15-30)38(6,29(5)28(3)4)20-21-40(31,41)8/h11-15,18,28-29,31,33-36H,1,16-17,19-26H2,2-10H3/t29-,31+,33-,34+,35-,36+,38-,39-,40-,41+,42+/m1/s1.

What are the key properties of benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate has a molecular weight of 646.95 g/mol, XLogP of 9.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is sourced from PubChem (CID 66872516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).