cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C35H55NO5 — CID 3396148

IUPACcyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C35H55NO5/c1-4-18-36(21-26(39)22-37)23-34(41)15-12-29-32(34,3)14-11-28-31(2)13-10-25(38)19-33(31)16-17-35(28,29)27(20-33)30(40)24-8-6-5-7-9-24/h16-17,20,24-26,28-29,37-39,41H,4-15,18-19,21-23H2,1-3H3
InChIKeyLKQFQBPROXTFDO-UHFFFAOYSA-N
MW569.83 g/mol
LogP4.79
Rot. Bonds9

About cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 3396148) has the molecular formula C35H55NO5 and a molecular weight of 569.83 g/mol. Its IUPAC name is cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID3396148
Molecular FormulaC35H55NO5
Molecular Weight569.83 g/mol
Exact Mass569.41
IUPAC Namecyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C35H55NO5/c1-4-18-36(21-26(39)22-37)23-34(41)15-12-29-32(34,3)14-11-28-31(2)13-10-25(38)19-33(31)16-17-35(28,29)27(20-33)30(40)24-8-6-5-7-9-24/h16-17,20,24-26,28-29,37-39,41H,4-15,18-19,21-23H2,1-3H3
InChIKeyLKQFQBPROXTFDO-UHFFFAOYSA-N
XLogP4.79
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.83
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 3396148) is cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CCCN(CC(O)CO)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is LKQFQBPROXTFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO5/c1-4-18-36(21-26(39)22-37)23-34(41)15-12-29-32(34,3)14-11-28-31(2)13-10-25(38)19-33(31)16-17-35(28,29)27(20-33)30(40)24-8-6-5-7-9-24/h16-17,20,24-26,28-29,37-39,41H,4-15,18-19,21-23H2,1-3H3.
What are the key properties of cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 569.83 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[[2,3-dihydroxypropyl(propyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 3396148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).