[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate

C27H34F2N2O5 — CID 56841252

IUPAC[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)[C@@]12N=NC[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C27H34F2N2O5/c1-4-5-6-23(35)36-14-22(34)27-15(13-30-31-27)9-17-18-11-20(28)19-10-16(32)7-8-24(19,2)26(18,29)21(33)12-25(17,27)3/h7-8,10,15,17-18,20-21,33H,4-6,9,11-14H2,1-3H3/t15-,17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeyIVKTWEUOWAMBNB-MOWALVJDSA-N
MW504.57 g/mol
LogP4.04
Rot. Bonds6

About [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate

[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate (PubChem CID 56841252) has the molecular formula C27H34F2N2O5 and a molecular weight of 504.57 g/mol. Its IUPAC name is [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate
PubChem CID56841252
Molecular FormulaC27H34F2N2O5
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)[C@@]12N=NC[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C27H34F2N2O5/c1-4-5-6-23(35)36-14-22(34)27-15(13-30-31-27)9-17-18-11-20(28)19-10-16(32)7-8-24(19,2)26(18,29)21(33)12-25(17,27)3/h7-8,10,15,17-18,20-21,33H,4-6,9,11-14H2,1-3H3/t15-,17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeyIVKTWEUOWAMBNB-MOWALVJDSA-N
XLogP4.04
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 70585136
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] butanoate
CID 91668022
[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 6454234
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70586185
[(6S,8S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 22794986
2-aminoacetic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 66808858
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 5-aminopentanoate
CID 172538152
2-aminobutanoic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 69106020
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70585984
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-heptan-4-yl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 58392717

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate?
The IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate (CID 56841252) is [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate?
The canonical SMILES for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)[C@@]12N=NC[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate?
The InChIKey is IVKTWEUOWAMBNB-MOWALVJDSA-N. The full InChI is InChI=1S/C27H34F2N2O5/c1-4-5-6-23(35)36-14-22(34)27-15(13-30-31-27)9-17-18-11-20(28)19-10-16(32)7-8-24(19,2)26(18,29)21(33)12-25(17,27)3/h7-8,10,15,17-18,20-21,33H,4-6,9,11-14H2,1-3H3/t15-,17-,18-,20-,21-,24-,25-,26-,27-/m0/s1.
What are the key properties of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate?
[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate has a molecular weight of 504.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] pentanoate is sourced from PubChem (CID 56841252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).