cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C33H49NO4 — CID 5054368

IUPACcyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCOCC1
InChIInChI=1S/C33H49NO4/c1-29-11-8-24(35)20-31(29)14-15-33(25(21-31)28(36)23-6-4-3-5-7-23)26(29)9-12-30(2)27(33)10-13-32(30,37)22-34-16-18-38-19-17-34/h14-15,21,23-24,26-27,35,37H,3-13,16-20,22H2,1-2H3
InChIKeyAPYHJPCBJMTOGZ-UHFFFAOYSA-N
MW523.76 g/mol
LogP5.06
Rot. Bonds4

About cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 5054368) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID5054368
Molecular FormulaC33H49NO4
Molecular Weight523.76 g/mol
Exact Mass523.37
IUPAC Namecyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCOCC1
InChIInChI=1S/C33H49NO4/c1-29-11-8-24(35)20-31(29)14-15-33(25(21-31)28(36)23-6-4-3-5-7-23)26(29)9-12-30(2)27(33)10-13-32(30,37)22-34-16-18-38-19-17-34/h14-15,21,23-24,26-27,35,37H,3-13,16-20,22H2,1-2H3
InChIKeyAPYHJPCBJMTOGZ-UHFFFAOYSA-N
XLogP5.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-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-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 5054368) is cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCOCC1.
What is the InChIKey of cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is APYHJPCBJMTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO4/c1-29-11-8-24(35)20-31(29)14-15-33(25(21-31)28(36)23-6-4-3-5-7-23)26(29)9-12-30(2)27(33)10-13-32(30,37)22-34-16-18-38-19-17-34/h14-15,21,23-24,26-27,35,37H,3-13,16-20,22H2,1-2H3.
What are the key properties of cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 523.76 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 5054368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).