1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea

C47H58ClFN2O4 — CID 4157285

IUPAC1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea
SMILESCC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)Cc5c(F)cccc5Cl)CC(O)CCC7(C)C6CCC43C)C(=O)Nc3ccccc3)C1C2
InChIInChI=1S/C47H58ClFN2O4/c1-42(2)30-14-13-29(34(42)23-30)27-51(41(54)50-31-9-6-5-7-10-31)28-46(55)20-17-40-44(46,4)19-16-39-43(3)18-15-32(52)25-45(43)21-22-47(39,40)35(26-45)38(53)24-33-36(48)11-8-12-37(33)49/h5-12,21-22,26,29-30,32,34,39-40,52,55H,13-20,23-25,27-28H2,1-4H3,(H,50,54)
InChIKeyBOOPQIVDBKXJHB-UHFFFAOYSA-N
MW769.44 g/mol
LogP9.79
Rot. Bonds8

About 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea (PubChem CID 4157285) has the molecular formula C47H58ClFN2O4 and a molecular weight of 769.44 g/mol. Its IUPAC name is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea
PubChem CID4157285
Molecular FormulaC47H58ClFN2O4
Molecular Weight769.44 g/mol
Exact Mass768.41
IUPAC Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea
SMILESCC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)Cc5c(F)cccc5Cl)CC(O)CCC7(C)C6CCC43C)C(=O)Nc3ccccc3)C1C2
InChIInChI=1S/C47H58ClFN2O4/c1-42(2)30-14-13-29(34(42)23-30)27-51(41(54)50-31-9-6-5-7-10-31)28-46(55)20-17-40-44(46,4)19-16-39-43(3)18-15-32(52)25-45(43)21-22-47(39,40)35(26-45)38(53)24-33-36(48)11-8-12-37(33)49/h5-12,21-22,26,29-30,32,34,39-40,52,55H,13-20,23-25,27-28H2,1-4H3,(H,50,54)
InChIKeyBOOPQIVDBKXJHB-UHFFFAOYSA-N
XLogP9.79
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.44
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]urea
CID 88994837
1-(4-chlorophenyl)-3-[[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]urea
CID 89036427
1-(4-chlorophenyl)-3-[(E)-3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea
CID 89262008
1-(4-chlorophenyl)-3-[3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enyl]urea
CID 173491640
1-[[17-[2-(2-Chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3276717
1-[[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-(3-methoxypropyl)-3-phenylurea
CID 3315162
1-[[17-[2-(2-Chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-propylurea
CID 3340999
1-(1-Adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
CID 3347635
2-(2-Chloro-6-fluorophenyl)-1-[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 3371103
1-(1-Adamantylmethyl)-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea
CID 3392455
1-(1-Adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 3409959
1-(1-Adamantylmethyl)-1-[[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]-3-phenylurea
CID 3459737

Frequently Asked Questions

What is the IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea?
The IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea (CID 4157285) is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea is CC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)Cc5c(F)cccc5Cl)CC(O)CCC7(C)C6CCC43C)C(=O)Nc3ccccc3)C1C2.
What is the InChIKey of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea?
The InChIKey is BOOPQIVDBKXJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58ClFN2O4/c1-42(2)30-14-13-29(34(42)23-30)27-51(41(54)50-31-9-6-5-7-10-31)28-46(55)20-17-40-44(46,4)19-16-39-43(3)18-15-32(52)25-45(43)21-22-47(39,40)35(26-45)38(53)24-33-36(48)11-8-12-37(33)49/h5-12,21-22,26,29-30,32,34,39-40,52,55H,13-20,23-25,27-28H2,1-4H3,(H,50,54).
What are the key properties of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea?
1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea has a molecular weight of 769.44 g/mol, XLogP of 9.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea is sourced from PubChem (CID 4157285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).