(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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 67311104) has the molecular formula C35H55NO7 and a molecular weight of 601.83 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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	67311104
Molecular Formula	C35H55NO7
Molecular Weight	601.83 g/mol
Exact Mass	601.40
IUPAC Name	(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC(=O)CCN
InChI	InChI=1S/C35H55NO7/c1-20(2)21(3)31(5)14-15-33(7)23-9-10-26-32(6)18-41-19-35(26,24(23)11-13-34(33,8)28(31)30(39)40)17-25(42-22(4)37)29(32)43-27(38)12-16-36/h11,20-21,23,25-26,28-29H,9-10,12-19,36H2,1-8H3,(H,39,40)/t21-,23+,25-,26+,28-,29+,31-,32-,33-,34+,35+/m1/s1
InChIKey	KMOZNHSYXOANIB-LEOBFRHBSA-N
XLogP	5.77
TPSA	125.15 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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 67311104) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC(=O)CCN.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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 KMOZNHSYXOANIB-LEOBFRHBSA-N. The full InChI is InChI=1S/C35H55NO7/c1-20(2)21(3)31(5)14-15-33(7)23-9-10-26-32(6)18-41-19-35(26,24(23)11-13-34(33,8)28(31)30(39)40)17-25(42-22(4)37)29(32)43-27(38)12-16-36/h11,20-21,23,25-26,28-29H,9-10,12-19,36H2,1-8H3,(H,39,40)/t21-,23+,25-,26+,28-,29+,31-,32-,33-,34+,35+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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,15S,20R,21R)-20-acetyloxy-21-(3-aminopropanoyloxy)-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 601.83 g/mol, XLogP of 5.77, 7 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-(3-aminopropanoyloxy)-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 67311104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).