methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate

C31H50O4 — CID 91895436

About methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate

methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate (PubChem CID 91895436) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
• PubChem CID: 91895436
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate
• SMILES: COC(=O)[C@]1(C)[C@@H]2CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O
• InChI: InChI=1S/C31H50O4/c1-27(2)21-10-8-19-18-28(3)15-12-23-30(5,17-14-25(33)31(23,6)26(34)35-7)22(28)11-9-20(19)29(21,4)16-13-24(27)32/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21-,22-,23+,24+,25-,28-,29+,30+,31+/m0/s1
• InChIKey: YJCLBMDGUOAHFA-BUWPLOKVSA-N
• XLogP: 6.29
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate?

The IUPAC name of methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate (CID 91895436) is methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate.

What is the SMILES notation for methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate?

The canonical SMILES for methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate is COC(=O)[C@]1(C)[C@@H]2CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O.

What is the InChIKey of methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate?

The InChIKey is YJCLBMDGUOAHFA-BUWPLOKVSA-N. The full InChI is InChI=1S/C31H50O4/c1-27(2)21-10-8-19-18-28(3)15-12-23-30(5,17-14-25(33)31(23,6)26(34)35-7)22(28)11-9-20(19)29(21,4)16-13-24(27)32/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21-,22-,23+,24+,25-,28-,29+,30+,31+/m0/s1.

What are the key properties of methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate?

methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate has a molecular weight of 486.74 g/mol, XLogP of 6.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate is sourced from PubChem (CID 91895436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).