(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C40H57NO7 — CID 66872286

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 66872286) has the molecular formula C40H57NO7 and a molecular weight of 663.90 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 66872286
• Molecular Formula: C40H57NO7
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.41
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(N)c1ccccc1
• InChI: InChI=1S/C40H57NO7/c1-23(2)24(3)36(5)16-17-38(7)27-14-15-31-37(6)21-46-22-40(31,28(27)18-32(43)39(38,8)33(36)35(44)45)19-30(48-25(4)42)34(37)47-20-29(41)26-12-10-9-11-13-26/h9-13,18,23-24,27,29-31,33-34H,14-17,19-22,41H2,1-8H3,(H,44,45)/t24-,27+,29?,30-,31+,33-,34+,36-,37-,38-,39+,40+/m1/s1
• InChIKey: PGMABGWRMQPNMT-VGORIPKJSA-N
• XLogP: 6.77
• TPSA: 125.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 66872286) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(N)c1ccccc1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is PGMABGWRMQPNMT-VGORIPKJSA-N. The full InChI is InChI=1S/C40H57NO7/c1-23(2)24(3)36(5)16-17-38(7)27-14-15-31-37(6)21-46-22-40(31,28(27)18-32(43)39(38,8)33(36)35(44)45)19-30(48-25(4)42)34(37)47-20-29(41)26-12-10-9-11-13-26/h9-13,18,23-24,27,29-31,33-34H,14-17,19-22,41H2,1-8H3,(H,44,45)/t24-,27+,29?,30-,31+,33-,34+,36-,37-,38-,39+,40+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 663.90 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 66872286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).