(2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C42H42FIN4O18S — CID 176814556

IUPAC(2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OS(=O)(=O)Oc3cc(C(=O)NCCOCCNC(=O)CI)ccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3c1c2CCC3
InChIInChI=1S/C42H42FIN4O18S/c1-2-42(58)23-13-26-31-21(16-48(26)38(54)22(23)17-62-41(42)57)19-4-3-5-20-30(19)25(47-31)14-24(43)35(20)66-67(59,60)65-28-12-18(37(53)46-9-11-61-10-8-45-29(49)15-44)6-7-27(28)63-40-34(52)32(50)33(51)36(64-40)39(55)56/h6-7,12-14,32-34,36,40,50-52,58H,2-5,8-11,15-17H2,1H3,(H,45,49)(H,46,53)(H,55,56)/t32-,33-,34+,36-,40+,42-/m0/s1
InChIKeyRWEGKRPGRSNSMI-MQQJKIABSA-N
MW1068.78 g/mol
LogP-0.02
Rot. Bonds16

About (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176814556) has the molecular formula C42H42FIN4O18S and a molecular weight of 1068.78 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID176814556
Molecular FormulaC42H42FIN4O18S
Molecular Weight1068.78 g/mol
Exact Mass1068.12
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OS(=O)(=O)Oc3cc(C(=O)NCCOCCNC(=O)CI)ccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3c1c2CCC3
InChIInChI=1S/C42H42FIN4O18S/c1-2-42(58)23-13-26-31-21(16-48(26)38(54)22(23)17-62-41(42)57)19-4-3-5-20-30(19)25(47-31)14-24(43)35(20)66-67(59,60)65-28-12-18(37(53)46-9-11-61-10-8-45-29(49)15-44)6-7-27(28)63-40-34(52)32(50)33(51)36(64-40)39(55)56/h6-7,12-14,32-34,36,40,50-52,58H,2-5,8-11,15-17H2,1H3,(H,45,49)(H,46,53)(H,55,56)/t32-,33-,34+,36-,40+,42-/m0/s1
InChIKeyRWEGKRPGRSNSMI-MQQJKIABSA-N
XLogP-0.02
TPSA317.90 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.78
LogP ≤ 5-0.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[4-[[(Z)-[1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-1-oxopropan-2-ylidene]amino]oxymethyl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176814642
(2S,3S,4S,5R)-6-[2-[[(10S,23S)-10-ethyl-18-fluoro-10,19-dihydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176814652
(2S,3S,4S,5R)-6-[2-[[(10S)-10-ethyl-18-fluoro-19-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176814643
(2S,3S,4S,5R,6S)-6-[[(19S)-19-ethyl-10-(1,2-13C2)ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171381479
(2S,3S,4S,5R,6S)-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[[4-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]-2-oxobutyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163638452
(10S)-10-ethyl-18-fluoro-10,19-dihydroxy-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione
CID 176814549
(2S,3S,4S,5R)-6-[4-[2-[2-[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethyl-methylcarbamoyl]-2-[4-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]phenoxy]sulfonyloxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176814597
(2S,3S,4S,5R,6R)-6-[4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]-2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169051621
(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6,8-difluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170217100
(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170224614
[3-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate
CID 166997764
(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-8-[5-(hydroxymethyl)thiophen-2-yl]-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170411264

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176814556) is (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OS(=O)(=O)Oc3cc(C(=O)NCCOCCNC(=O)CI)ccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3c1c2CCC3.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RWEGKRPGRSNSMI-MQQJKIABSA-N. The full InChI is InChI=1S/C42H42FIN4O18S/c1-2-42(58)23-13-26-31-21(16-48(26)38(54)22(23)17-62-41(42)57)19-4-3-5-20-30(19)25(47-31)14-24(43)35(20)66-67(59,60)65-28-12-18(37(53)46-9-11-61-10-8-45-29(49)15-44)6-7-27(28)63-40-34(52)32(50)33(51)36(64-40)39(55)56/h6-7,12-14,32-34,36,40,50-52,58H,2-5,8-11,15-17H2,1H3,(H,45,49)(H,46,53)(H,55,56)/t32-,33-,34+,36-,40+,42-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1068.78 g/mol, XLogP of -0.02, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[[(10S)-10-ethyl-18-fluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-19-yl]oxysulfonyloxy]-4-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176814556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).