ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate

C43H47F2NO5 — CID 6728517

IUPACethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate
SMILESCCOC(=O)N(Cc1cccc2ccccc12)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C
InChIInChI=1S/C43H47F2NO5/c1-4-51-41(49)46(26-32-12-7-11-30-10-5-6-13-34(30)32)27-43(50)22-20-37-35-18-15-29(23-33(47)17-14-28(2)9-8-21-42(37,43)3)24-36(35)40(48)31-16-19-38(44)39(45)25-31/h5-7,9-13,15-16,18-19,24-25,33,37,47,50H,4,8,14,17,20-23,26-27H2,1-3H3/t33-,37-,42-,43+/m0/s1
InChIKeyRFRPXBKCFQWVAM-JJUUCSJYSA-N
MW695.85 g/mol
LogP9.05
Rot. Bonds7

About ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate

ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 6728517) has the molecular formula C43H47F2NO5 and a molecular weight of 695.85 g/mol. Its IUPAC name is ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate
PubChem CID6728517
Molecular FormulaC43H47F2NO5
Molecular Weight695.85 g/mol
Exact Mass695.34
IUPAC Nameethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate
SMILESCCOC(=O)N(Cc1cccc2ccccc12)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C
InChIInChI=1S/C43H47F2NO5/c1-4-51-41(49)46(26-32-12-7-11-30-10-5-6-13-34(30)32)27-43(50)22-20-37-35-18-15-29(23-33(47)17-14-28(2)9-8-21-42(37,43)3)24-36(35)40(48)31-16-19-38(44)39(45)25-31/h5-7,9-13,15-16,18-19,24-25,33,37,47,50H,4,8,14,17,20-23,26-27H2,1-3H3/t33-,37-,42-,43+/m0/s1
InChIKeyRFRPXBKCFQWVAM-JJUUCSJYSA-N
XLogP9.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate?
The IUPAC name of ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate (CID 6728517) is ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate.
What is the SMILES notation for ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate?
The canonical SMILES for ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate is CCOC(=O)N(Cc1cccc2ccccc12)C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C.
What is the InChIKey of ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate?
The InChIKey is RFRPXBKCFQWVAM-JJUUCSJYSA-N. The full InChI is InChI=1S/C43H47F2NO5/c1-4-51-41(49)46(26-32-12-7-11-30-10-5-6-13-34(30)32)27-43(50)22-20-37-35-18-15-29(23-33(47)17-14-28(2)9-8-21-42(37,43)3)24-36(35)40(48)31-16-19-38(44)39(45)25-31/h5-7,9-13,15-16,18-19,24-25,33,37,47,50H,4,8,14,17,20-23,26-27H2,1-3H3/t33-,37-,42-,43+/m0/s1.
What are the key properties of ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate?
ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 695.85 g/mol, XLogP of 9.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2S,5S,6S,13S)-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]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 6728517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).