(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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

C40H65NO6 — CID 87186267

IUPAC(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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
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]1OCC(N)C1CCCCC1
InChIInChI=1S/C40H65NO6/c1-24(2)25(3)36(5)18-19-38(7)28-14-15-32-37(6)22-45-23-40(32,29(28)16-17-39(38,8)33(36)35(43)44)20-31(47-26(4)42)34(37)46-21-30(41)27-12-10-9-11-13-27/h16,24-25,27-28,30-34H,9-15,17-23,41H2,1-8H3,(H,43,44)/t25-,28+,30?,31-,32+,33-,34+,36-,37-,38-,39+,40-/m1/s1
InChIKeyWSAJBLSJRRPFNF-RKVQPKSMSA-N
MW655.96 g/mol
LogP7.80
Rot. Bonds8

About (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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

(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 87186267) has the molecular formula C40H65NO6 and a molecular weight of 655.96 g/mol. Its IUPAC name is (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 CID87186267
Molecular FormulaC40H65NO6
Molecular Weight655.96 g/mol
Exact Mass655.48
IUPAC Name(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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
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]1OCC(N)C1CCCCC1
InChIInChI=1S/C40H65NO6/c1-24(2)25(3)36(5)18-19-38(7)28-14-15-32-37(6)22-45-23-40(32,29(28)16-17-39(38,8)33(36)35(43)44)20-31(47-26(4)42)34(37)46-21-30(41)27-12-10-9-11-13-27/h16,24-25,27-28,30-34H,9-15,17-23,41H2,1-8H3,(H,43,44)/t25-,28+,30?,31-,32+,33-,34+,36-,37-,38-,39+,40-/m1/s1
InChIKeyWSAJBLSJRRPFNF-RKVQPKSMSA-N
XLogP7.80
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.96
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 87186267) is (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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]1OCC(N)C1CCCCC1.
What is the InChIKey of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 WSAJBLSJRRPFNF-RKVQPKSMSA-N. The full InChI is InChI=1S/C40H65NO6/c1-24(2)25(3)36(5)18-19-38(7)28-14-15-32-37(6)22-45-23-40(32,29(28)16-17-39(38,8)33(36)35(43)44)20-31(47-26(4)42)34(37)46-21-30(41)27-12-10-9-11-13-27/h16,24-25,27-28,30-34H,9-15,17-23,41H2,1-8H3,(H,43,44)/t25-,28+,30?,31-,32+,33-,34+,36-,37-,38-,39+,40-/m1/s1.
What are the key properties of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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?
(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 655.96 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-cyclohexylethoxy)-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 87186267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).