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

C40H50N2O5 — CID 6667652

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)Nc1ccccc1
InChIInChI=1S/C40H50N2O5/c1-36-18-15-30(43)25-38(36)21-22-40(31(26-38)34(44)28-11-6-4-7-12-28)32(36)16-19-37(2)33(40)17-20-39(37,46)27-42(23-10-24-47-3)35(45)41-29-13-8-5-9-14-29/h4-9,11-14,21-22,26,30,32-33,43,46H,10,15-20,23-25,27H2,1-3H3,(H,41,45)/t30?,32-,33-,36-,37+,38+,39-,40-/m1/s1
InChIKeyDKNZOEFVPZXWQT-IPRVPUFFSA-N
MW638.85 g/mol
LogP7.03
Rot. Bonds9

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

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea (PubChem CID 6667652) has the molecular formula C40H50N2O5 and a molecular weight of 638.85 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
PubChem CID6667652
Molecular FormulaC40H50N2O5
Molecular Weight638.85 g/mol
Exact Mass638.37
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea
SMILESCOCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)Nc1ccccc1
InChIInChI=1S/C40H50N2O5/c1-36-18-15-30(43)25-38(36)21-22-40(31(26-38)34(44)28-11-6-4-7-12-28)32(36)16-19-37(2)33(40)17-20-39(37,46)27-42(23-10-24-47-3)35(45)41-29-13-8-5-9-14-29/h4-9,11-14,21-22,26,30,32-33,43,46H,10,15-20,23-25,27H2,1-3H3,(H,41,45)/t30?,32-,33-,36-,37+,38+,39-,40-/m1/s1
InChIKeyDKNZOEFVPZXWQT-IPRVPUFFSA-N
XLogP7.03
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea (CID 6667652) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea is COCCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea?
The InChIKey is DKNZOEFVPZXWQT-IPRVPUFFSA-N. The full InChI is InChI=1S/C40H50N2O5/c1-36-18-15-30(43)25-38(36)21-22-40(31(26-38)34(44)28-11-6-4-7-12-28)32(36)16-19-37(2)33(40)17-20-39(37,46)27-42(23-10-24-47-3)35(45)41-29-13-8-5-9-14-29/h4-9,11-14,21-22,26,30,32-33,43,46H,10,15-20,23-25,27H2,1-3H3,(H,41,45)/t30?,32-,33-,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea?
1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea has a molecular weight of 638.85 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-phenylurea is sourced from PubChem (CID 6667652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).