1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea

C41H54N2O5S — CID 6725905

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C41H54N2O5S/c1-27-12-13-32(49-27)35(45)31-25-39-20-21-41(31)33(37(39,3)17-14-30(44)24-39)15-18-38(4)34(41)16-19-40(38,47)26-43(22-9-23-48-5)36(46)42-28(2)29-10-7-6-8-11-29/h6-8,10-13,20-21,25,28,30,33-34,44,47H,9,14-19,22-24,26H2,1-5H3,(H,42,46)/t28-,30?,33-,34-,37-,38+,39+,40-,41-/m1/s1
InChIKeyCIFPWXQFJHWIBM-NWUOTMNSSA-N
MW686.96 g/mol
LogP7.64
Rot. Bonds10

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea (PubChem CID 6725905) has the molecular formula C41H54N2O5S and a molecular weight of 686.96 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea
PubChem CID6725905
Molecular FormulaC41H54N2O5S
Molecular Weight686.96 g/mol
Exact Mass686.38
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C41H54N2O5S/c1-27-12-13-32(49-27)35(45)31-25-39-20-21-41(31)33(37(39,3)17-14-30(44)24-39)15-18-38(4)34(41)16-19-40(38,47)26-43(22-9-23-48-5)36(46)42-28(2)29-10-7-6-8-11-29/h6-8,10-13,20-21,25,28,30,33-34,44,47H,9,14-19,22-24,26H2,1-5H3,(H,42,46)/t28-,30?,33-,34-,37-,38+,39+,40-,41-/m1/s1
InChIKeyCIFPWXQFJHWIBM-NWUOTMNSSA-N
XLogP7.64
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.96
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea (CID 6725905) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea is COCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(C)s3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea?
The InChIKey is CIFPWXQFJHWIBM-NWUOTMNSSA-N. The full InChI is InChI=1S/C41H54N2O5S/c1-27-12-13-32(49-27)35(45)31-25-39-20-21-41(31)33(37(39,3)17-14-30(44)24-39)15-18-38(4)34(41)16-19-40(38,47)26-43(22-9-23-48-5)36(46)42-28(2)29-10-7-6-8-11-29/h6-8,10-13,20-21,25,28,30,33-34,44,47H,9,14-19,22-24,26H2,1-5H3,(H,42,46)/t28-,30?,33-,34-,37-,38+,39+,40-,41-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea?
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea has a molecular weight of 686.96 g/mol, XLogP of 7.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 6725905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).