1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea

C37H48N2O5S — CID 6728592

IUPAC1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)C(=O)NC(C)C)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C37H48N2O5S/c1-25(2)38-35(42)39(19-16-29-9-7-21-45-29)24-37(43)18-15-32-30-14-12-27(23-31(30)34(41)33-10-6-20-44-33)22-28(40)13-11-26(3)8-5-17-36(32,37)4/h6-10,12,14,20-21,23,25,28,32,40,43H,5,11,13,15-19,22,24H2,1-4H3,(H,38,42)/t28-,32-,36-,37+/m0/s1
InChIKeyAGFIAEOTJUBPOT-JUISLTCFSA-N
MW632.87 g/mol
LogP7.27
Rot. Bonds8

About 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea

1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea (PubChem CID 6728592) has the molecular formula C37H48N2O5S and a molecular weight of 632.87 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
PubChem CID6728592
Molecular FormulaC37H48N2O5S
Molecular Weight632.87 g/mol
Exact Mass632.33
IUPAC Name1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)C(=O)NC(C)C)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1
InChIInChI=1S/C37H48N2O5S/c1-25(2)38-35(42)39(19-16-29-9-7-21-45-29)24-37(43)18-15-32-30-14-12-27(23-31(30)34(41)33-10-6-20-44-33)22-28(40)13-11-26(3)8-5-17-36(32,37)4/h6-10,12,14,20-21,23,25,28,32,40,43H,5,11,13,15-19,22,24H2,1-4H3,(H,38,42)/t28-,32-,36-,37+/m0/s1
InChIKeyAGFIAEOTJUBPOT-JUISLTCFSA-N
XLogP7.27
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea (CID 6728592) is 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)C(=O)NC(C)C)c2ccc(cc2C(=O)c2ccco2)C[C@@H](O)CC1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea?
The InChIKey is AGFIAEOTJUBPOT-JUISLTCFSA-N. The full InChI is InChI=1S/C37H48N2O5S/c1-25(2)38-35(42)39(19-16-29-9-7-21-45-29)24-37(43)18-15-32-30-14-12-27(23-31(30)34(41)33-10-6-20-44-33)22-28(40)13-11-26(3)8-5-17-36(32,37)4/h6-10,12,14,20-21,23,25,28,32,40,43H,5,11,13,15-19,22,24H2,1-4H3,(H,38,42)/t28-,32-,36-,37+/m0/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea?
1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 632.87 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,5S,6S,13S)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 6728592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).