1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea

C40H50N2O7 — CID 6726318

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(C[C@H]2CCCO2)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccco4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C40H50N2O7/c1-36-15-12-27(43)22-38(36)18-19-40(30(23-38)34(44)31-7-5-21-49-31)32(36)13-16-37(2)33(40)14-17-39(37,46)25-42(24-29-6-4-20-48-29)35(45)41-26-8-10-28(47-3)11-9-26/h5,7-11,18-19,21,23,27,29,32-33,43,46H,4,6,12-17,20,22,24-25H2,1-3H3,(H,41,45)/t27?,29-,32-,33-,36-,37+,38+,39-,40-/m1/s1
InChIKeyVQPQXPLSIQPENO-IKGCDTGHSA-N
MW670.85 g/mol
LogP6.78
Rot. Bonds8

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 6726318) has the molecular formula C40H50N2O7 and a molecular weight of 670.85 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID6726318
Molecular FormulaC40H50N2O7
Molecular Weight670.85 g/mol
Exact Mass670.36
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(C[C@H]2CCCO2)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccco4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C40H50N2O7/c1-36-15-12-27(43)22-38(36)18-19-40(30(23-38)34(44)31-7-5-21-49-31)32(36)13-16-37(2)33(40)14-17-39(37,46)25-42(24-29-6-4-20-48-29)35(45)41-26-8-10-28(47-3)11-9-26/h5,7-11,18-19,21,23,27,29,32-33,43,46H,4,6,12-17,20,22,24-25H2,1-3H3,(H,41,45)/t27?,29-,32-,33-,36-,37+,38+,39-,40-/m1/s1
InChIKeyVQPQXPLSIQPENO-IKGCDTGHSA-N
XLogP6.78
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 6726318) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea is COc1ccc(NC(=O)N(C[C@H]2CCCO2)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccco4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1.
What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is VQPQXPLSIQPENO-IKGCDTGHSA-N. The full InChI is InChI=1S/C40H50N2O7/c1-36-15-12-27(43)22-38(36)18-19-40(30(23-38)34(44)31-7-5-21-49-31)32(36)13-16-37(2)33(40)14-17-39(37,46)25-42(24-29-6-4-20-48-29)35(45)41-26-8-10-28(47-3)11-9-26/h5,7-11,18-19,21,23,27,29,32-33,43,46H,4,6,12-17,20,22,24-25H2,1-3H3,(H,41,45)/t27?,29-,32-,33-,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea?
1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 670.85 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 6726318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).