(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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

C41H67NO8 — CID 66872353

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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
SMILESCCNC(C)(CCOCC)CO[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
InChIInChI=1S/C41H67NO8/c1-12-42-36(7,18-19-47-13-2)22-49-34-30(50-27(6)43)21-41-24-48-23-38(34,9)31(41)15-14-28-29(41)20-32(44)40(11)33(35(45)46)37(8,26(5)25(3)4)16-17-39(28,40)10/h20,25-26,28,30-31,33-34,42H,12-19,21-24H2,1-11H3,(H,45,46)/t26-,28+,30-,31+,33-,34+,36?,37-,38-,39-,40+,41+/m1/s1
InChIKeyOGKCDHNOFGGFGE-UBPROBMGSA-N
MW701.99 g/mol
LogP6.87
Rot. Bonds13

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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 66872353) has the molecular formula C41H67NO8 and a molecular weight of 701.99 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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 CID66872353
Molecular FormulaC41H67NO8
Molecular Weight701.99 g/mol
Exact Mass701.49
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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
SMILESCCNC(C)(CCOCC)CO[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
InChIInChI=1S/C41H67NO8/c1-12-42-36(7,18-19-47-13-2)22-49-34-30(50-27(6)43)21-41-24-48-23-38(34,9)31(41)15-14-28-29(41)20-32(44)40(11)33(35(45)46)37(8,26(5)25(3)4)16-17-39(28,40)10/h20,25-26,28,30-31,33-34,42H,12-19,21-24H2,1-11H3,(H,45,46)/t26-,28+,30-,31+,33-,34+,36?,37-,38-,39-,40+,41+/m1/s1
InChIKeyOGKCDHNOFGGFGE-UBPROBMGSA-N
XLogP6.87
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.99
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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 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-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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 66872353) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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 CCNC(C)(CCOCC)CO[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC(=O)[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,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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 OGKCDHNOFGGFGE-UBPROBMGSA-N. The full InChI is InChI=1S/C41H67NO8/c1-12-42-36(7,18-19-47-13-2)22-49-34-30(50-27(6)43)21-41-24-48-23-38(34,9)31(41)15-14-28-29(41)20-32(44)40(11)33(35(45)46)37(8,26(5)25(3)4)16-17-39(28,40)10/h20,25-26,28,30-31,33-34,42H,12-19,21-24H2,1-11H3,(H,45,46)/t26-,28+,30-,31+,33-,34+,36?,37-,38-,39-,40+,41+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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 701.99 g/mol, XLogP of 6.87, 13 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-21-[4-ethoxy-2-(ethylamino)-2-methylbutoxy]-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 66872353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).