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-(naphthalen-1-ylmethyl)-3-phenylurea

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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea (PubChem CID 6726927) has the molecular formula C47H50N2O4 and a molecular weight of 706.93 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-(naphthalen-1-ylmethyl)-3-phenylurea.

Molecular Properties

Compound Name	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-(naphthalen-1-ylmethyl)-3-phenylurea
PubChem CID	6726927
Molecular Formula	C47H50N2O4
Molecular Weight	706.93 g/mol
Exact Mass	706.38
IUPAC Name	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-(naphthalen-1-ylmethyl)-3-phenylurea
SMILES	C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1cccc2ccccc12)C(=O)Nc1ccccc1
InChI	InChI=1S/C47H50N2O4/c1-43-23-20-36(50)28-45(43)26-27-47(38(29-45)41(51)33-13-5-3-6-14-33)39(43)21-24-44(2)40(47)22-25-46(44,53)31-49(42(52)48-35-17-7-4-8-18-35)30-34-16-11-15-32-12-9-10-19-37(32)34/h3-19,26-27,29,36,39-40,50,53H,20-25,28,30-31H2,1-2H3,(H,48,52)/t36?,39-,40-,43-,44+,45+,46-,47-/m1/s1
InChIKey	VVUFTCGJIRKDLY-PMQJALGZSA-N
XLogP	9.35
TPSA	89.87 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea (CID 6726927) 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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccccc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(Cc1cccc2ccccc12)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-(naphthalen-1-ylmethyl)-3-phenylurea?

The InChIKey is VVUFTCGJIRKDLY-PMQJALGZSA-N. The full InChI is InChI=1S/C47H50N2O4/c1-43-23-20-36(50)28-45(43)26-27-47(38(29-45)41(51)33-13-5-3-6-14-33)39(43)21-24-44(2)40(47)22-25-46(44,53)31-49(42(52)48-35-17-7-4-8-18-35)30-34-16-11-15-32-12-9-10-19-37(32)34/h3-19,26-27,29,36,39-40,50,53H,20-25,28,30-31H2,1-2H3,(H,48,52)/t36?,39-,40-,43-,44+,45+,46-,47-/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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3-phenylurea has a molecular weight of 706.93 g/mol, XLogP of 9.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-(naphthalen-1-ylmethyl)-3-phenylurea is sourced from PubChem (CID 6726927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).