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

C45H57NO5S — CID 3699973

IUPACethyl 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
SMILESCCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C45H57NO5S/c1-4-51-42(49)46(27-44-24-31-18-32(25-44)20-33(19-31)26-44)28-45(50)17-15-38-36-14-12-30(21-35(47)13-11-29(2)8-7-16-43(38,45)3)22-37(36)41(48)40-23-34-9-5-6-10-39(34)52-40/h5-6,8-10,12,14,22-23,31-33,35,38,47,50H,4,7,11,13,15-21,24-28H2,1-3H3
InChIKeyACQDGIIRWSTZDK-UHFFFAOYSA-N
MW724.02 g/mol
LogP9.85
Rot. Bonds7

About 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

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 (PubChem CID 3699973) has the molecular formula C45H57NO5S and a molecular weight of 724.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID3699973
Molecular FormulaC45H57NO5S
Molecular Weight724.02 g/mol
Exact Mass723.40
IUPAC Nameethyl 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
SMILESCCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C45H57NO5S/c1-4-51-42(49)46(27-44-24-31-18-32(25-44)20-33(19-31)26-44)28-45(50)17-15-38-36-14-12-30(21-35(47)13-11-29(2)8-7-16-43(38,45)3)22-37(36)41(48)40-23-34-9-5-6-10-39(34)52-40/h5-6,8-10,12,14,22-23,31-33,35,38,47,50H,4,7,11,13,15-21,24-28H2,1-3H3
InChIKeyACQDGIIRWSTZDK-UHFFFAOYSA-N
XLogP9.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.02
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl 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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
CID 3427973
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
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725459
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-[[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]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 4085992
1-[[(2S,5S,6S,13S)-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]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea
CID 6727361
(1S,4R)-N-[[(2S,5S,6S,13S)-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]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6727956
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]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3634485
1-[[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]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-phenylurea
CID 5095410
[(2S,5S,6S,13S)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone
CID 6725374
[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(1-benzothiophen-2-yl)methanone
CID 5058767
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2c3ccc(cc3C(=O)c3cc4ccccc4s3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of 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?
The InChIKey is ACQDGIIRWSTZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57NO5S/c1-4-51-42(49)46(27-44-24-31-18-32(25-44)20-33(19-31)26-44)28-45(50)17-15-38-36-14-12-30(21-35(47)13-11-29(2)8-7-16-43(38,45)3)22-37(36)41(48)40-23-34-9-5-6-10-39(34)52-40/h5-6,8-10,12,14,22-23,31-33,35,38,47,50H,4,7,11,13,15-21,24-28H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 724.02 g/mol, XLogP of 9.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3699973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).