(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 — IUPAC name, SMILES, InChIKey & properties

Name: (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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (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

(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 (PubChem CID 169051621) has the molecular formula C60H74FN9O19 and a molecular weight of 1244.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	169051621
Molecular Formula	C60H74FN9O19
Molecular Weight	1244.29 g/mol
Exact Mass	1243.51
IUPAC Name	(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
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCNC(=O)COC2CCCCCc4c2nnn4CCOCCOCCOCCNC)c1)CC3
InChI	InChI=1S/C60H74FN9O19/c1-4-60(81)37-25-42-48-35(27-69(42)55(76)36(37)29-86-58(60)79)47-39(12-11-33-31(2)38(61)26-40(65-48)46(33)47)66-59(80)87-28-32-10-13-43(88-57-52(74)50(72)51(73)53(89-57)56(77)78)34(24-32)54(75)64-15-14-63-45(71)30-85-44-9-7-5-6-8-41-49(44)67-68-70(41)17-19-83-21-23-84-22-20-82-18-16-62-3/h10,13,24-26,39,44,50-53,57,62,72-74,81H,4-9,11-12,14-23,27-30H2,1-3H3,(H,63,71)(H,64,75)(H,66,80)(H,77,78)/t39-,44?,50-,51-,52+,53-,57-,60-/m0/s1
InChIKey	BGKCECJMMUMHKQ-LZHTZFMASA-N
XLogP	1.29
TPSA	374.06 Å²
H-Bond Donors	9
H-Bond Acceptors	24
Rotatable Bonds	26
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.29
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCNC(=O)COC2CCCCCc4c2nnn4CCOCCOCCOCCNC)c1)CC3.

What is the InChIKey of (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?

The InChIKey is BGKCECJMMUMHKQ-LZHTZFMASA-N. The full InChI is InChI=1S/C60H74FN9O19/c1-4-60(81)37-25-42-48-35(27-69(42)55(76)36(37)29-86-58(60)79)47-39(12-11-33-31(2)38(61)26-40(65-48)46(33)47)66-59(80)87-28-32-10-13-43(88-57-52(74)50(72)51(73)53(89-57)56(77)78)34(24-32)54(75)64-15-14-63-45(71)30-85-44-9-7-5-6-8-41-49(44)67-68-70(41)17-19-83-21-23-84-22-20-82-18-16-62-3/h10,13,24-26,39,44,50-53,57,62,72-74,81H,4-9,11-12,14-23,27-30H2,1-3H3,(H,63,71)(H,64,75)(H,66,80)(H,77,78)/t39-,44?,50-,51-,52+,53-,57-,60-/m0/s1.

What are the key properties of (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?

Where does this data come from?

All data for (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 is sourced from PubChem (CID 169051621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).