1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone

C29H36BrFN2O5 — CID 59810344

IUPAC1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6nn(CC#CCBr)cc6C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C29H36BrFN2O5/c1-25(2)37-24-12-20-19-8-7-18-11-21-17(15-33(32-21)10-6-5-9-30)13-26(18,3)28(19,31)22(35)14-27(20,4)29(24,38-25)23(36)16-34/h11,15,19-20,22,24,34-35H,7-10,12-14,16H2,1-4H3/t19-,20-,22-,24+,26-,27-,28-,29+/m0/s1
InChIKeyCHKPETZEFCLPKG-MWCZALCISA-N
MW591.52 g/mol
LogP3.59
Rot. Bonds3

About 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone

1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone (PubChem CID 59810344) has the molecular formula C29H36BrFN2O5 and a molecular weight of 591.52 g/mol. Its IUPAC name is 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone
PubChem CID59810344
Molecular FormulaC29H36BrFN2O5
Molecular Weight591.52 g/mol
Exact Mass590.18
IUPAC Name1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6nn(CC#CCBr)cc6C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C29H36BrFN2O5/c1-25(2)37-24-12-20-19-8-7-18-11-21-17(15-33(32-21)10-6-5-9-30)13-26(18,3)28(19,31)22(35)14-27(20,4)29(24,38-25)23(36)16-34/h11,15,19-20,22,24,34-35H,7-10,12-14,16H2,1-4H3/t19-,20-,22-,24+,26-,27-,28-,29+/m0/s1
InChIKeyCHKPETZEFCLPKG-MWCZALCISA-N
XLogP3.59
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[(1R,2S,13S,14S,16R,20S,21S,23S)-1-fluoro-7-(4-fluorophenyl)-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone
CID 131801048
(1S,2S,4R,8S,9S,11R,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 51397560
(1S,2S,8R,9S,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 129010256
(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6,6-bis(trideuteriomethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 121231051
(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;propanal
CID 88833989
(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 67714591
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 56840847
12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 53461486
12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 78168983
(1S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,19-dione
CID 46782033
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-sulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 91618056
6,6-diethyl-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 53447415

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone (CID 59810344) is 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=Cc6nn(CC#CCBr)cc6C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone?
The InChIKey is CHKPETZEFCLPKG-MWCZALCISA-N. The full InChI is InChI=1S/C29H36BrFN2O5/c1-25(2)37-24-12-20-19-8-7-18-11-21-17(15-33(32-21)10-6-5-9-30)13-26(18,3)28(19,31)22(35)14-27(20,4)29(24,38-25)23(36)16-34/h11,15,19-20,22,24,34-35H,7-10,12-14,16H2,1-4H3/t19-,20-,22-,24+,26-,27-,28-,29+/m0/s1.
What are the key properties of 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone?
1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone has a molecular weight of 591.52 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,13S,14S,16R,20S,21S,23S)-6-(4-bromobut-2-ynyl)-1-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone is sourced from PubChem (CID 59810344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).