1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea

C47H60N2O5 — CID 6727663

IUPAC1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4ccccc4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1
InChIInChI=1S/C47H60N2O5/c1-31-10-9-24-46(4)41(39-22-14-32(26-37(50)19-13-31)27-40(39)43(51)33-11-7-6-8-12-33)23-25-47(46,53)30-49(29-34-15-16-35-28-42(34)45(35,2)3)44(52)48-36-17-20-38(54-5)21-18-36/h6-8,10-12,14,17-18,20-22,27,34-35,37,41-42,50,53H,9,13,15-16,19,23-26,28-30H2,1-5H3,(H,48,52)/t34-,35-,37-,41-,42-,46-,47+/m0/s1
InChIKeyOCWVLUUIBCMEGN-ZOIQALSSSA-N
MW733.01 g/mol
LogP9.57
Rot. Bonds8

About 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea

1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 6727663) has the molecular formula C47H60N2O5 and a molecular weight of 733.01 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea
PubChem CID6727663
Molecular FormulaC47H60N2O5
Molecular Weight733.01 g/mol
Exact Mass732.45
IUPAC Name1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4ccccc4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1
InChIInChI=1S/C47H60N2O5/c1-31-10-9-24-46(4)41(39-22-14-32(26-37(50)19-13-31)27-40(39)43(51)33-11-7-6-8-12-33)23-25-47(46,53)30-49(29-34-15-16-35-28-42(34)45(35,2)3)44(52)48-36-17-20-38(54-5)21-18-36/h6-8,10-12,14,17-18,20-22,27,34-35,37,41-42,50,53H,9,13,15-16,19,23-26,28-30H2,1-5H3,(H,48,52)/t34-,35-,37-,41-,42-,46-,47+/m0/s1
InChIKeyOCWVLUUIBCMEGN-ZOIQALSSSA-N
XLogP9.57
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.01
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)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea (CID 6727663) is 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(C[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4ccccc4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is OCWVLUUIBCMEGN-ZOIQALSSSA-N. The full InChI is InChI=1S/C47H60N2O5/c1-31-10-9-24-46(4)41(39-22-14-32(26-37(50)19-13-31)27-40(39)43(51)33-11-7-6-8-12-33)23-25-47(46,53)30-49(29-34-15-16-35-28-42(34)45(35,2)3)44(52)48-36-17-20-38(54-5)21-18-36/h6-8,10-12,14,17-18,20-22,27,34-35,37,41-42,50,53H,9,13,15-16,19,23-26,28-30H2,1-5H3,(H,48,52)/t34-,35-,37-,41-,42-,46-,47+/m0/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea?
1-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 733.01 g/mol, XLogP of 9.57, 8 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)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 6727663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).