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

C36H57NO7 — CID 24944085

IUPAC(1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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
SMILESCC(=O)O[C@@H]1C[C@]23COC[C@](C)(C2CCC2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(C)(C)N
InChIInChI=1S/C36H57NO7/c1-20(2)21(3)32(7)13-14-34(9)23-11-12-26-33(8)18-42-19-36(26,24(23)15-27(39)35(34,10)28(32)30(40)41)16-25(44-22(4)38)29(33)43-17-31(5,6)37/h15,20-21,23,25-26,28-29H,11-14,16-19,37H2,1-10H3,(H,40,41)/t21-,23?,25-,26?,28-,29+,32-,33-,34-,35+,36-/m1/s1
InChIKeyCMSCANMAQXPNBS-JZWCXTPASA-N
MW615.85 g/mol
LogP5.81
Rot. Bonds7

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

(1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 24944085) has the molecular formula C36H57NO7 and a molecular weight of 615.85 g/mol. Its IUPAC name is (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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(1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 CID24944085
Molecular FormulaC36H57NO7
Molecular Weight615.85 g/mol
Exact Mass615.41
IUPAC Name(1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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
SMILESCC(=O)O[C@@H]1C[C@]23COC[C@](C)(C2CCC2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(C)(C)N
InChIInChI=1S/C36H57NO7/c1-20(2)21(3)32(7)13-14-34(9)23-11-12-26-33(8)18-42-19-36(26,24(23)15-27(39)35(34,10)28(32)30(40)41)16-25(44-22(4)38)29(33)43-17-31(5,6)37/h15,20-21,23,25-26,28-29H,11-14,16-19,37H2,1-10H3,(H,40,41)/t21-,23?,25-,26?,28-,29+,32-,33-,34-,35+,36-/m1/s1
InChIKeyCMSCANMAQXPNBS-JZWCXTPASA-N
XLogP5.81
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.85
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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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Related Compounds

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-21-(2,2,3-trimethylbutoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 58089960
(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-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 140521928
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(dimethylamino)propoxy]-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 58090019
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-phenylethoxy)-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 66872286
(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
(1R,5S,6R,7R,10R,11R,15S,21R)-20-acetyloxy-21-(2,5-diaminopentoxy)-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 58090063
(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-[(N'-methylcarbamimidoyl)amino]propoxy]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 66872256
(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-amino-2-[4-(trifluoromethoxy)phenyl]ethoxy]-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 140521867
(5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2,3-dihydroxy-2-(hydroxymethyl)propoxy]-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 143571805
(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-(3-aminopropoxy)-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 140521920
(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-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 46181532
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 24944085) is (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 CC(=O)O[C@@H]1C[C@]23COC[C@](C)(C2CCC2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(C)(C)N.
What is the InChIKey of (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 CMSCANMAQXPNBS-JZWCXTPASA-N. The full InChI is InChI=1S/C36H57NO7/c1-20(2)21(3)32(7)13-14-34(9)23-11-12-26-33(8)18-42-19-36(26,24(23)15-27(39)35(34,10)28(32)30(40)41)16-25(44-22(4)38)29(33)43-17-31(5,6)37/h15,20-21,23,25-26,28-29H,11-14,16-19,37H2,1-10H3,(H,40,41)/t21-,23?,25-,26?,28-,29+,32-,33-,34-,35+,36-/m1/s1.
What are the key properties of (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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?
(1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 615.85 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R,10R,15S,20R,21R)-20-acetyloxy-21-(2-amino-2-methylpropoxy)-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 24944085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).