(8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid

C32H37NO5 — CID 130394965

IUPAC(8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid
SMILESCOc1ccc2c(c1)[C@H]1CC[C@@]1(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C32H37NO5/c1-31(2,3)38-29(34)20-10-12-23-26(16-20)33-18-32(30(35)36)15-14-25(32)24-17-21(37-4)11-13-22(24)28(33)27(23)19-8-6-5-7-9-19/h10-13,16-17,19,25H,5-9,14-15,18H2,1-4H3,(H,35,36)/t25-,32-/m1/s1
InChIKeyWBNGKHRFYIFQES-NLGDKJDOSA-N
MW515.65 g/mol
LogP7.28
Rot. Bonds4

About (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid

(8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid (PubChem CID 130394965) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid.

Molecular Properties

Compound Name(8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid
PubChem CID130394965
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Name(8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid
SMILESCOc1ccc2c(c1)[C@H]1CC[C@@]1(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C32H37NO5/c1-31(2,3)38-29(34)20-10-12-23-26(16-20)33-18-32(30(35)36)15-14-25(32)24-17-21(37-4)11-13-22(24)28(33)27(23)19-8-6-5-7-9-19/h10-13,16-17,19,25H,5-9,14-15,18H2,1-4H3,(H,35,36)/t25-,32-/m1/s1
InChIKeyWBNGKHRFYIFQES-NLGDKJDOSA-N
XLogP7.28
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid with MolForge

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Related Compounds

dimethyl (8S,10R)-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,15-dicarboxylate
CID 24739416
tert-butyl (8S,10R)-19-cyclohexyl-5-methoxy-10-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
CID 58244858
sodium;tert-butyl (8R,10S)-10-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-19-cyclohexyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate;(8R,10S)-19-cyclohexyl-5-methoxy-15-[(2-methylpropan-2-yl)oxycarbonyl]-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylic acid;hydroxide
CID 161313828
13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 143923203
sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide
CID 161138269
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
(8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid
CID 163733057
19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 25015325
19-cyclohexyl-10-(3-hydroxyazetidin-1-yl)sulfanyl-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 143590547
ethane;methyl 19-cyclohexyl-5-methoxy-10-(morpholine-4-carbonylamino)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
CID 143592337
CID 163556343
CID 163556343
tert-butyl (8R,12S)-21-cyclohexyl-17-(dimethylsulfamoylcarbamoyl)-5-methoxy-11,14-diazahexacyclo[12.7.0.02,7.08,12.010,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-11-carboxylate
CID 163689774

Frequently Asked Questions

What is the IUPAC name of (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid?
The IUPAC name of (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid (CID 130394965) is (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid.
What is the SMILES notation for (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid?
The canonical SMILES for (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid is COc1ccc2c(c1)[C@H]1CC[C@@]1(C(=O)O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid?
The InChIKey is WBNGKHRFYIFQES-NLGDKJDOSA-N. The full InChI is InChI=1S/C32H37NO5/c1-31(2,3)38-29(34)20-10-12-23-26(16-20)33-18-32(30(35)36)15-14-25(32)24-17-21(37-4)11-13-22(24)28(33)27(23)19-8-6-5-7-9-19/h10-13,16-17,19,25H,5-9,14-15,18H2,1-4H3,(H,35,36)/t25-,32-/m1/s1.
What are the key properties of (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid?
(8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid has a molecular weight of 515.65 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S)-20-cyclohexyl-5-methoxy-16-[(2-methylpropan-2-yl)oxycarbonyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-11-carboxylic acid is sourced from PubChem (CID 130394965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).