naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate

C49H53NO5 — CID 4161086

IUPACnaphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC(C)=CCCC21C)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C49H53NO5/c1-4-29-50(47(53)55-40-24-22-36-14-8-9-17-38(36)32-40)33-49(54)28-26-45-42-25-21-35(30-39(51)23-20-34(2)13-12-27-48(45,49)3)31-44(42)46(52)43-19-11-10-18-41(43)37-15-6-5-7-16-37/h5-11,13-19,21-22,24-25,31-32,39,45,51,54H,4,12,20,23,26-30,33H2,1-3H3
InChIKeyZVRXUWDLLGBNRM-UHFFFAOYSA-N
MW735.97 g/mol
LogP10.69
Rot. Bonds8

About naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate

naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate (PubChem CID 4161086) has the molecular formula C49H53NO5 and a molecular weight of 735.97 g/mol. Its IUPAC name is naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
PubChem CID4161086
Molecular FormulaC49H53NO5
Molecular Weight735.97 g/mol
Exact Mass735.39
IUPAC Namenaphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC(C)=CCCC21C)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C49H53NO5/c1-4-29-50(47(53)55-40-24-22-36-14-8-9-17-38(36)32-40)33-49(54)28-26-45-42-25-21-35(30-39(51)23-20-34(2)13-12-27-48(45,49)3)31-44(42)46(52)43-19-11-10-18-41(43)37-15-6-5-7-16-37/h5-11,13-19,21-22,24-25,31-32,39,45,51,54H,4,12,20,23,26-30,33H2,1-3H3
InChIKeyZVRXUWDLLGBNRM-UHFFFAOYSA-N
XLogP10.69
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate with MolForge

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Related Compounds

naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
CID 4582286
1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea
CID 6727227
ethyl N-(1-adamantylmethyl)-N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
CID 4159895
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
CID 3668871
naphthalen-2-yl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 4173533
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 4095737
naphthalen-2-yl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 4648343
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 6728550
[(2S,5S,6S,13S)-5-[[benzyl-[(2S)-2,3-dihydroxypropyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
CID 6728047
[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-phenylphenyl)methanone
CID 6725420
[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
CID 6667619
1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea
CID 3631954

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?
The IUPAC name of naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate (CID 4161086) is naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate.
What is the SMILES notation for naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?
The canonical SMILES for naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC(C)=CCCC21C)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?
The InChIKey is ZVRXUWDLLGBNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53NO5/c1-4-29-50(47(53)55-40-24-22-36-14-8-9-17-38(36)32-40)33-49(54)28-26-45-42-25-21-35(30-39(51)23-20-34(2)13-12-27-48(45,49)3)31-44(42)46(52)43-19-11-10-18-41(43)37-15-6-5-7-16-37/h5-11,13-19,21-22,24-25,31-32,39,45,51,54H,4,12,20,23,26-30,33H2,1-3H3.
What are the key properties of naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate has a molecular weight of 735.97 g/mol, XLogP of 10.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate is sourced from PubChem (CID 4161086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).