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

C40H64N2O7 — CID 67311805

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(=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)CNCCN1CCCC1
InChIInChI=1S/C40H64N2O7/c1-25(2)26(3)36(5)15-16-38(7)28-11-12-31-37(6)23-47-24-40(31,29(28)13-14-39(38,8)33(36)35(45)46)21-30(48-27(4)43)34(37)49-32(44)22-41-17-20-42-18-9-10-19-42/h13,25-26,28,30-31,33-34,41H,9-12,14-24H2,1-8H3,(H,45,46)/t26-,28+,30-,31+,33-,34+,36-,37-,38-,39+,40+/m1/s1
InChIKeyBDFNXUYROZFHHU-VXCMIALOSA-N
MW684.96 g/mol
LogP6.10
Rot. Bonds10

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-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-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 67311805) has the molecular formula C40H64N2O7 and a molecular weight of 684.96 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-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-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID67311805
Molecular FormulaC40H64N2O7
Molecular Weight684.96 g/mol
Exact Mass684.47
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(=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)CNCCN1CCCC1
InChIInChI=1S/C40H64N2O7/c1-25(2)26(3)36(5)15-16-38(7)28-11-12-31-37(6)23-47-24-40(31,29(28)13-14-39(38,8)33(36)35(45)46)21-30(48-27(4)43)34(37)49-32(44)22-41-17-20-42-18-9-10-19-42/h13,25-26,28,30-31,33-34,41H,9-12,14-24H2,1-8H3,(H,45,46)/t26-,28+,30-,31+,33-,34+,36-,37-,38-,39+,40+/m1/s1
InChIKeyBDFNXUYROZFHHU-VXCMIALOSA-N
XLogP6.10
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.96
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-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-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 67311805) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-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-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-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-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-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)CNCCN1CCCC1.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is BDFNXUYROZFHHU-VXCMIALOSA-N. The full InChI is InChI=1S/C40H64N2O7/c1-25(2)26(3)36(5)15-16-38(7)28-11-12-31-37(6)23-47-24-40(31,29(28)13-14-39(38,8)33(36)35(45)46)21-30(48-27(4)43)34(37)49-32(44)22-41-17-20-42-18-9-10-19-42/h13,25-26,28,30-31,33-34,41H,9-12,14-24H2,1-8H3,(H,45,46)/t26-,28+,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-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-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-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 684.96 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[2-(2-pyrrolidin-1-ylethylamino)acetyl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 67311805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).