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

C55H77NO10 — CID 57382469

IUPACphenylmethoxycarbonyl (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
SMILESCC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)OC(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(C(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C55H77NO10/c1-35(2)37(5)50(7)27-28-52(9)41-23-24-44-51(8)32-61-34-55(44,42(41)25-26-53(52,10)45(50)47(58)66-49(60)63-31-40-21-17-14-18-22-40)29-43(65-38(6)57)46(51)64-33-54(11,36(3)4)56(12)48(59)62-30-39-19-15-13-16-20-39/h13-22,25,35-37,41,43-46H,23-24,26-34H2,1-12H3/t37-,41+,43-,44+,45-,46+,50-,51-,52-,53+,54-,55+/m1/s1
InChIKeySQBMGOPMELWCAC-WVLAJPOLSA-N
MW912.22 g/mol
LogP11.37
Rot. Bonds13

About 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

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 (PubChem CID 57382469) has the molecular formula C55H77NO10 and a molecular weight of 912.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namephenylmethoxycarbonyl (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
PubChem CID57382469
Molecular FormulaC55H77NO10
Molecular Weight912.22 g/mol
Exact Mass911.55
IUPAC Namephenylmethoxycarbonyl (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
SMILESCC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)OC(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(C(C)C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C55H77NO10/c1-35(2)37(5)50(7)27-28-52(9)41-23-24-44-51(8)32-61-34-55(44,42(41)25-26-53(52,10)45(50)47(58)66-49(60)63-31-40-21-17-14-18-22-40)29-43(65-38(6)57)46(51)64-33-54(11,36(3)4)56(12)48(59)62-30-39-19-15-13-16-20-39/h13-22,25,35-37,41,43-46H,23-24,26-34H2,1-12H3/t37-,41+,43-,44+,45-,46+,50-,51-,52-,53+,54-,55+/m1/s1
InChIKeySQBMGOPMELWCAC-WVLAJPOLSA-N
XLogP11.37
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.22
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)OC(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(C(C)C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is SQBMGOPMELWCAC-WVLAJPOLSA-N. The full InChI is InChI=1S/C55H77NO10/c1-35(2)37(5)50(7)27-28-52(9)41-23-24-44-51(8)32-61-34-55(44,42(41)25-26-53(52,10)45(50)47(58)66-49(60)63-31-40-21-17-14-18-22-40)29-43(65-38(6)57)46(51)64-33-54(11,36(3)4)56(12)48(59)62-30-39-19-15-13-16-20-39/h13-22,25,35-37,41,43-46H,23-24,26-34H2,1-12H3/t37-,41+,43-,44+,45-,46+,50-,51-,52-,53+,54-,55+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 912.22 g/mol, XLogP of 11.37, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57382469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).