(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C35H57NO6 — CID 140521920

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 140521920) has the molecular formula C35H57NO6 and a molecular weight of 587.84 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 140521920
• Molecular Formula: C35H57NO6
• Molecular Weight: 587.84 g/mol
• Exact Mass: 587.42
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CC(=O)O[C@@H]1C[C@@]23COCC(C)([C@H]1OCCCN)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
• InChI: InChI=1S/C35H57NO6/c1-21(2)22(3)31(5)14-15-33(7)24-10-11-27-32(6)19-40-20-35(27,25(24)12-13-34(33,8)28(31)30(38)39)18-26(42-23(4)37)29(32)41-17-9-16-36/h12,21-22,24,26-29H,9-11,13-20,36H2,1-8H3,(H,38,39)/t22-,24+,26-,27+,28-,29+,31-,32?,33-,34+,35+/m1/s1
• InChIKey: SOZRGXIONXOBGE-LAMPAWBESA-N
• XLogP: 6.24
• TPSA: 108.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.84
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 140521920) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

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

The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(=O)O[C@@H]1C[C@@]23COCC(C)([C@H]1OCCCN)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C.

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

The InChIKey is SOZRGXIONXOBGE-LAMPAWBESA-N. The full InChI is InChI=1S/C35H57NO6/c1-21(2)22(3)31(5)14-15-33(7)24-10-11-27-32(6)19-40-20-35(27,25(24)12-13-34(33,8)28(31)30(38)39)18-26(42-23(4)37)29(32)41-17-9-16-36/h12,21-22,24,26-29H,9-11,13-20,36H2,1-8H3,(H,38,39)/t22-,24+,26-,27+,28-,29+,31-,32?,33-,34+,35+/m1/s1.

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

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 587.84 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 140521920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).