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

C49H61NO5 — CID 4159895

IUPACethyl 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
SMILESCCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C49H61NO5/c1-4-55-46(53)50(31-48-28-35-23-36(29-48)25-37(24-35)30-48)32-49(54)22-20-44-41-19-17-34(26-39(51)18-16-33(2)11-10-21-47(44,49)3)27-43(41)45(52)42-15-9-8-14-40(42)38-12-6-5-7-13-38/h5-9,11-15,17,19,27,35-37,39,44,51,54H,4,10,16,18,20-26,28-32H2,1-3H3
InChIKeyGVQNSUFAPZDVAM-UHFFFAOYSA-N
MW744.03 g/mol
LogP10.30
Rot. Bonds8

About 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

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 (PubChem CID 4159895) has the molecular formula C49H61NO5 and a molecular weight of 744.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID4159895
Molecular FormulaC49H61NO5
Molecular Weight744.03 g/mol
Exact Mass743.45
IUPAC Nameethyl 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
SMILESCCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C49H61NO5/c1-4-55-46(53)50(31-48-28-35-23-36(29-48)25-37(24-35)30-48)32-49(54)22-20-44-41-19-17-34(26-39(51)18-16-33(2)11-10-21-47(44,49)3)27-43(41)45(52)42-15-9-8-14-40(42)38-12-6-5-7-13-38/h5-9,11-15,17,19,27,35-37,39,44,51,54H,4,10,16,18,20-26,28-32H2,1-3H3
InChIKeyGVQNSUFAPZDVAM-UHFFFAOYSA-N
XLogP10.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.03
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl N-(1-adamantylmethyl)-N-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
CID 3699973
[(2S,5S,6S,13S)-5-[[1-adamantylmethyl-[(2R)-2-hydroxy-3-phenylmethoxypropyl]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 6727604
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
ethyl 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-benzylcarbamate
CID 3273584
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
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
ethyl N-benzyl-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
CID 4171116
[(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
1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
CID 4576767
ethyl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
CID 4301768
1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 6727553
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(2-phenylphenyl)methanone
CID 4104462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3-c3ccccc3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of 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?
The InChIKey is GVQNSUFAPZDVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61NO5/c1-4-55-46(53)50(31-48-28-35-23-36(29-48)25-37(24-35)30-48)32-49(54)22-20-44-41-19-17-34(26-39(51)18-16-33(2)11-10-21-47(44,49)3)27-43(41)45(52)42-15-9-8-14-40(42)38-12-6-5-7-13-38/h5-9,11-15,17,19,27,35-37,39,44,51,54H,4,10,16,18,20-26,28-32H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 744.03 g/mol, XLogP of 10.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4159895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).