cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C34H51NO4 — CID 4187736

IUPACcyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-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)CN1CCCC1CO
InChIInChI=1S/C34H51NO4/c1-30-13-10-25(37)19-32(30)16-17-34(26(20-32)29(38)23-7-4-3-5-8-23)27(30)11-14-31(2)28(34)12-15-33(31,39)22-35-18-6-9-24(35)21-36/h16-17,20,23-25,27-28,36-37,39H,3-15,18-19,21-22H2,1-2H3
InChIKeyWLRIGLXNJCQATC-UHFFFAOYSA-N
MW537.79 g/mol
LogP5.18
Rot. Bonds5

About cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 4187736) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID4187736
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Namecyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-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)CN1CCCC1CO
InChIInChI=1S/C34H51NO4/c1-30-13-10-25(37)19-32(30)16-17-34(26(20-32)29(38)23-7-4-3-5-8-23)27(30)11-14-31(2)28(34)12-15-33(31,39)22-35-18-6-9-24(35)21-36/h16-17,20,23-25,27-28,36-37,39H,3-15,18-19,21-22H2,1-2H3
InChIKeyWLRIGLXNJCQATC-UHFFFAOYSA-N
XLogP5.18
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 4187736) is cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-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-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-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)CN1CCCC1CO.
What is the InChIKey of cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is WLRIGLXNJCQATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO4/c1-30-13-10-25(37)19-32(30)16-17-34(26(20-32)29(38)23-7-4-3-5-8-23)27(30)11-14-31(2)28(34)12-15-33(31,39)22-35-18-6-9-24(35)21-36/h16-17,20,23-25,27-28,36-37,39H,3-15,18-19,21-22H2,1-2H3.
What are the key properties of cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 537.79 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5,13-dihydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 4187736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).