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

C39H63N5O5 — CID 58432632

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OCC(C)(C(C)C)N(C)C)[C@H](n4cnnn4)C5)C3=CC(=O)[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H63N5O5/c1-23(2)25(5)34(6)15-16-36(8)26-13-14-29-35(7)19-48-21-39(29,27(26)17-30(45)38(36,10)31(34)33(46)47)18-28(44-22-40-41-42-44)32(35)49-20-37(9,24(3)4)43(11)12/h17,22-26,28-29,31-32H,13-16,18-21H2,1-12H3,(H,46,47)/t25-,26+,28-,29+,31-,32+,34-,35-,36-,37?,38+,39+/m1/s1
InChIKeyIVJQBUNFADEJJP-AZSDSLSSSA-N
MW681.96 g/mol
LogP6.34
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-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)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 58432632) has the molecular formula C39H63N5O5 and a molecular weight of 681.96 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-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)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID58432632
Molecular FormulaC39H63N5O5
Molecular Weight681.96 g/mol
Exact Mass681.48
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OCC(C)(C(C)C)N(C)C)[C@H](n4cnnn4)C5)C3=CC(=O)[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H63N5O5/c1-23(2)25(5)34(6)15-16-36(8)26-13-14-29-35(7)19-48-21-39(29,27(26)17-30(45)38(36,10)31(34)33(46)47)18-28(44-22-40-41-42-44)32(35)49-20-37(9,24(3)4)43(11)12/h17,22-26,28-29,31-32H,13-16,18-21H2,1-12H3,(H,46,47)/t25-,26+,28-,29+,31-,32+,34-,35-,36-,37?,38+,39+/m1/s1
InChIKeyIVJQBUNFADEJJP-AZSDSLSSSA-N
XLogP6.34
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-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 (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-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)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 58432632) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-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)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-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)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OCC(C)(C(C)C)N(C)C)[C@H](n4cnnn4)C5)C3=CC(=O)[C@@]2(C)[C@@H]1C(=O)O.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is IVJQBUNFADEJJP-AZSDSLSSSA-N. The full InChI is InChI=1S/C39H63N5O5/c1-23(2)25(5)34(6)15-16-36(8)26-13-14-29-35(7)19-48-21-39(29,27(26)17-30(45)38(36,10)31(34)33(46)47)18-28(44-22-40-41-42-44)32(35)49-20-37(9,24(3)4)43(11)12/h17,22-26,28-29,31-32H,13-16,18-21H2,1-12H3,(H,46,47)/t25-,26+,28-,29+,31-,32+,34-,35-,36-,37?,38+,39+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-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)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 681.96 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-20-(tetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 58432632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).