benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

C47H67NO4 — CID 58432704

IUPACbenzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C5(COC[C@]4(C)[C@@H](OCCNCc4ccccc4)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C47H67NO4/c1-32(2)34(4)43(5)23-24-45(7)37-19-20-39-44(6)30-50-31-47(39,27-33(3)41(44)51-26-25-48-28-35-15-11-9-12-16-35)38(37)21-22-46(45,8)40(43)42(49)52-29-36-17-13-10-14-18-36/h9-18,21,32-34,37,39-41,48H,19-20,22-31H2,1-8H3/t33-,34-,37+,39+,40-,41+,43-,44+,45-,46+,47?/m1/s1
InChIKeyXBNWGUIXLSMBGJ-BYLKQNAJSA-N
MW710.06 g/mol
LogP10.04
Rot. Bonds11

About benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (PubChem CID 58432704) has the molecular formula C47H67NO4 and a molecular weight of 710.06 g/mol. Its IUPAC name is benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
PubChem CID58432704
Molecular FormulaC47H67NO4
Molecular Weight710.06 g/mol
Exact Mass709.51
IUPAC Namebenzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C5(COC[C@]4(C)[C@@H](OCCNCc4ccccc4)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C47H67NO4/c1-32(2)34(4)43(5)23-24-45(7)37-19-20-39-44(6)30-50-31-47(39,27-33(3)41(44)51-26-25-48-28-35-15-11-9-12-16-35)38(37)21-22-46(45,8)40(43)42(49)52-29-36-17-13-10-14-18-36/h9-18,21,32-34,37,39-41,48H,19-20,22-31H2,1-8H3/t33-,34-,37+,39+,40-,41+,43-,44+,45-,46+,47?/m1/s1
InChIKeyXBNWGUIXLSMBGJ-BYLKQNAJSA-N
XLogP10.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.06
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate with MolForge

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Related Compounds

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R)-20,21-diacetyloxy-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-carboxylate
CID 70798286
benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-(2-methylprop-2-enoxy)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
CID 66872516
benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane
CID 123310530
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-(3-aminopropylamino)ethoxy]-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 58090013
benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;tert-butyl 7,7-dioxo-8-oxa-7λ6-thia-6-azaspiro[4.5]decane-6-carboxylate
CID 123896807
benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-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-carboxylate
CID 67734986
benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-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-carboxylate
CID 67734992
benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]oxy-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-carboxylate
CID 140567877
phenylmethoxycarbonyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[(2S)-2,3-dimethyl-2-[methyl(phenylmethoxycarbonyl)amino]butoxy]-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-carboxylate
CID 57382469
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-phenylmethoxycarbonyl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 68658665
benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
CID 67735073
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-2,3-dimethylbutoxy]-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 67411873

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?
The IUPAC name of benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (CID 58432704) is benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.
What is the SMILES notation for benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?
The canonical SMILES for benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C5(COC[C@]4(C)[C@@H](OCCNCc4ccccc4)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?
The InChIKey is XBNWGUIXLSMBGJ-BYLKQNAJSA-N. The full InChI is InChI=1S/C47H67NO4/c1-32(2)34(4)43(5)23-24-45(7)37-19-20-39-44(6)30-50-31-47(39,27-33(3)41(44)51-26-25-48-28-35-15-11-9-12-16-35)38(37)21-22-46(45,8)40(43)42(49)52-29-36-17-13-10-14-18-36/h9-18,21,32-34,37,39-41,48H,19-20,22-31H2,1-8H3/t33-,34-,37+,39+,40-,41+,43-,44+,45-,46+,47?/m1/s1.
What are the key properties of benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?
benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate has a molecular weight of 710.06 g/mol, XLogP of 10.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-[2-(benzylamino)ethoxy]-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is sourced from PubChem (CID 58432704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).