1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea

C43H54ClFN2O6 — CID 6728140

IUPAC1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
SMILESCOc1ccc(CN(C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)C[C@@H](O)CCC(C)=CCC[C@@]32C)C(=O)NC(C)C)c(OC)c1
InChIInChI=1S/C43H54ClFN2O6/c1-27(2)46-41(50)47(25-30-14-16-32(52-5)23-40(30)53-6)26-43(51)20-18-36-33-17-13-29(21-31(48)15-12-28(3)9-8-19-42(36,43)4)22-34(33)39(49)24-35-37(44)10-7-11-38(35)45/h7,9-11,13-14,16-17,22-23,27,31,36,48,51H,8,12,15,18-21,24-26H2,1-6H3,(H,46,50)/t31-,36-,42-,43+/m0/s1
InChIKeyXLIVTOTWKOCTPD-FMKHHNJDSA-N
MW749.36 g/mol
LogP8.58
Rot. Bonds10

About 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea

1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea (PubChem CID 6728140) has the molecular formula C43H54ClFN2O6 and a molecular weight of 749.36 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
PubChem CID6728140
Molecular FormulaC43H54ClFN2O6
Molecular Weight749.36 g/mol
Exact Mass748.37
IUPAC Name1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
SMILESCOc1ccc(CN(C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)C[C@@H](O)CCC(C)=CCC[C@@]32C)C(=O)NC(C)C)c(OC)c1
InChIInChI=1S/C43H54ClFN2O6/c1-27(2)46-41(50)47(25-30-14-16-32(52-5)23-40(30)53-6)26-43(51)20-18-36-33-17-13-29(21-31(48)15-12-28(3)9-8-19-42(36,43)4)22-34(33)39(49)24-35-37(44)10-7-11-38(35)45/h7,9-11,13-14,16-17,22-23,27,31,36,48,51H,8,12,15,18-21,24-26H2,1-6H3,(H,46,50)/t31-,36-,42-,43+/m0/s1
InChIKeyXLIVTOTWKOCTPD-FMKHHNJDSA-N
XLogP8.58
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.36
LogP ≤ 58.58
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-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea (CID 6728140) is 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea is COc1ccc(CN(C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)C[C@@H](O)CCC(C)=CCC[C@@]32C)C(=O)NC(C)C)c(OC)c1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is XLIVTOTWKOCTPD-FMKHHNJDSA-N. The full InChI is InChI=1S/C43H54ClFN2O6/c1-27(2)46-41(50)47(25-30-14-16-32(52-5)23-40(30)53-6)26-43(51)20-18-36-33-17-13-29(21-31(48)15-12-28(3)9-8-19-42(36,43)4)22-34(33)39(49)24-35-37(44)10-7-11-38(35)45/h7,9-11,13-14,16-17,22-23,27,31,36,48,51H,8,12,15,18-21,24-26H2,1-6H3,(H,46,50)/t31-,36-,42-,43+/m0/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?
1-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 749.36 g/mol, XLogP of 8.58, 10 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-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 6728140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).