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

C40H50N2O5S — CID 6727839

IUPAC1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(C)s2)C[C@@H](O)CC1
InChIInChI=1S/C40H50N2O5S/c1-27-9-7-20-39(3)35(33-17-15-29(23-31(43)16-13-27)24-34(33)37(44)36-18-14-28(2)48-36)19-21-40(39,46)26-42(25-32-12-8-22-47-32)38(45)41-30-10-5-4-6-11-30/h4-6,9-11,14-15,17-18,24,31-32,35,43,46H,7-8,12-13,16,19-23,25-26H2,1-3H3,(H,41,45)/t31-,32+,35-,39-,40+/m0/s1
InChIKeySVVGNHXRUUOABA-RHPPFYQMSA-N
MW670.92 g/mol
LogP8.04
Rot. Bonds7

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

1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 6727839) has the molecular formula C40H50N2O5S and a molecular weight of 670.92 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea
PubChem CID6727839
Molecular FormulaC40H50N2O5S
Molecular Weight670.92 g/mol
Exact Mass670.34
IUPAC Name1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(C)s2)C[C@@H](O)CC1
InChIInChI=1S/C40H50N2O5S/c1-27-9-7-20-39(3)35(33-17-15-29(23-31(43)16-13-27)24-34(33)37(44)36-18-14-28(2)48-36)19-21-40(39,46)26-42(25-32-12-8-22-47-32)38(45)41-30-10-5-4-6-11-30/h4-6,9-11,14-15,17-18,24,31-32,35,43,46H,7-8,12-13,16,19-23,25-26H2,1-3H3,(H,41,45)/t31-,32+,35-,39-,40+/m0/s1
InChIKeySVVGNHXRUUOABA-RHPPFYQMSA-N
XLogP8.04
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.92
LogP ≤ 58.04
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)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea 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-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea (CID 6727839) is 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2ccc(C)s2)C[C@@H](O)CC1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is SVVGNHXRUUOABA-RHPPFYQMSA-N. The full InChI is InChI=1S/C40H50N2O5S/c1-27-9-7-20-39(3)35(33-17-15-29(23-31(43)16-13-27)24-34(33)37(44)36-18-14-28(2)48-36)19-21-40(39,46)26-42(25-32-12-8-22-47-32)38(45)41-30-10-5-4-6-11-30/h4-6,9-11,14-15,17-18,24,31-32,35,43,46H,7-8,12-13,16,19-23,25-26H2,1-3H3,(H,41,45)/t31-,32+,35-,39-,40+/m0/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea?
1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 670.92 g/mol, XLogP of 8.04, 7 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)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 6727839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).