2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate

C32H50O5 — CID 72793710

About 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate

2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate (PubChem CID 72793710) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate
• PubChem CID: 72793710
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]56CC[C@@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C32H50O5/c1-20(2)21-9-12-30(26(34)36-18-17-33)14-13-28(5)22(25(21)30)7-8-24-29(28,6)11-10-23-27(3,4)32(35)16-15-31(23,24)19-37-32/h21-25,33,35H,1,7-19H2,2-6H3/t21-,22+,23-,24-,25+,28+,29+,30-,31+,32+/m0/s1
• InChIKey: BNODUVAGZFJBJW-KUBMXQCBSA-N
• XLogP: 5.88
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
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 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate?

The IUPAC name of 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate (CID 72793710) is 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate.

What is the SMILES notation for 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate?

The canonical SMILES for 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]56CC[C@@](O)(OC5)C(C)(C)[C@@H]6CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate?

The InChIKey is BNODUVAGZFJBJW-KUBMXQCBSA-N. The full InChI is InChI=1S/C32H50O5/c1-20(2)21-9-12-30(26(34)36-18-17-33)14-13-28(5)22(25(21)30)7-8-24-29(28,6)11-10-23-27(3,4)32(35)16-15-31(23,24)19-37-32/h21-25,33,35H,1,7-19H2,2-6H3/t21-,22+,23-,24-,25+,28+,29+,30-,31+,32+/m0/s1.

What are the key properties of 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate?

2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate has a molecular weight of 514.75 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate is sourced from PubChem (CID 72793710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).