1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea

C49H58N2O5 — CID 6727860

IUPAC1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)C(=O)N[C@H](C)c2ccccc2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C49H58N2O5/c1-34-14-12-27-48(3)45(26-28-49(48,55)33-51(32-40-19-13-29-56-40)47(54)50-35(2)37-15-6-4-7-16-37)42-25-23-36(30-39(52)24-22-34)31-44(42)46(53)43-21-11-10-20-41(43)38-17-8-5-9-18-38/h4-11,14-18,20-21,23,25,31,35,39-40,45,52,55H,12-13,19,22,24,26-30,32-33H2,1-3H3,(H,50,54)/t35-,39+,40-,45+,48+,49-/m1/s1
InChIKeyPGGDBACGKGLXHB-ZBOKFOTHSA-N
MW755.01 g/mol
LogP9.57
Rot. Bonds9

About 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea

1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 6727860) has the molecular formula C49H58N2O5 and a molecular weight of 755.01 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID6727860
Molecular FormulaC49H58N2O5
Molecular Weight755.01 g/mol
Exact Mass754.43
IUPAC Name1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)C(=O)N[C@H](C)c2ccccc2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C49H58N2O5/c1-34-14-12-27-48(3)45(26-28-49(48,55)33-51(32-40-19-13-29-56-40)47(54)50-35(2)37-15-6-4-7-16-37)42-25-23-36(30-39(52)24-22-34)31-44(42)46(53)43-21-11-10-20-41(43)38-17-8-5-9-18-38/h4-11,14-18,20-21,23,25,31,35,39-40,45,52,55H,12-13,19,22,24,26-30,32-33H2,1-3H3,(H,50,54)/t35-,39+,40-,45+,48+,49-/m1/s1
InChIKeyPGGDBACGKGLXHB-ZBOKFOTHSA-N
XLogP9.57
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea (CID 6727860) is 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)C(=O)N[C@H](C)c2ccccc2)c2ccc(cc2C(=O)c2ccccc2-c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is PGGDBACGKGLXHB-ZBOKFOTHSA-N. The full InChI is InChI=1S/C49H58N2O5/c1-34-14-12-27-48(3)45(26-28-49(48,55)33-51(32-40-19-13-29-56-40)47(54)50-35(2)37-15-6-4-7-16-37)42-25-23-36(30-39(52)24-22-34)31-44(42)46(53)43-21-11-10-20-41(43)38-17-8-5-9-18-38/h4-11,14-18,20-21,23,25,31,35,39-40,45,52,55H,12-13,19,22,24,26-30,32-33H2,1-3H3,(H,50,54)/t35-,39+,40-,45+,48+,49-/m1/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea?
1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 755.01 g/mol, XLogP of 9.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 6727860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).