1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea

C38H58N2O5 — CID 3489531

IUPAC1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C38H58N2O5/c1-25(2)39-33(43)40(23-28-11-8-20-45-28)24-37(44)17-14-31-35(37,4)16-13-30-34(3)15-12-27(41)21-36(34)18-19-38(30,31)29(22-36)32(42)26-9-6-5-7-10-26/h18-19,22,25-28,30-31,41,44H,5-17,20-21,23-24H2,1-4H3,(H,39,43)
InChIKeyUYSZXIQGIHNRFV-UHFFFAOYSA-N
MW622.89 g/mol
LogP6.33
Rot. Bonds7

About 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea

1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea (PubChem CID 3489531) has the molecular formula C38H58N2O5 and a molecular weight of 622.89 g/mol. Its IUPAC name is 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
PubChem CID3489531
Molecular FormulaC38H58N2O5
Molecular Weight622.89 g/mol
Exact Mass622.43
IUPAC Name1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C38H58N2O5/c1-25(2)39-33(43)40(23-28-11-8-20-45-28)24-37(44)17-14-31-35(37,4)16-13-30-34(3)15-12-27(41)21-36(34)18-19-38(30,31)29(22-36)32(42)26-9-6-5-7-10-26/h18-19,22,25-28,30-31,41,44H,5-17,20-21,23-24H2,1-4H3,(H,39,43)
InChIKeyUYSZXIQGIHNRFV-UHFFFAOYSA-N
XLogP6.33
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?
The IUPAC name of 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea (CID 3489531) is 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?
The canonical SMILES for 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea is CC(C)NC(=O)N(CC1CCCO1)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?
The InChIKey is UYSZXIQGIHNRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N2O5/c1-25(2)39-33(43)40(23-28-11-8-20-45-28)24-37(44)17-14-31-35(37,4)16-13-30-34(3)15-12-27(41)21-36(34)18-19-38(30,31)29(22-36)32(42)26-9-6-5-7-10-26/h18-19,22,25-28,30-31,41,44H,5-17,20-21,23-24H2,1-4H3,(H,39,43).
What are the key properties of 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?
1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea has a molecular weight of 622.89 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea is sourced from PubChem (CID 3489531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).