(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone

C71H85FN14O12S2 — CID 166632239

IUPAC(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H85FN14O12S2/c1-41-63(89)77-54-32-45-11-7-10-43(27-45)9-5-6-24-98-59-18-23-84-62(59)67(93)80-61(42(2)87)66(92)79-55(31-44-12-15-52(97-4)16-13-44)69(95)85-22-8-20-71(85,3)70(96)74-21-26-100-40-47-28-46(39-99-25-19-60(88)76-57(35-73)65(91)75-41)29-51(30-47)86-38-50(81-82-86)37-83-36-48(33-56(68(84)94)78-64(54)90)53-34-49(72)14-17-58(53)83/h5-7,10-17,27-30,34,36,38,41-42,54-57,59,61-62,87H,8-9,18-26,31-33,35,37,39-40,73H2,1-4H3,(H,74,96)(H,75,91)(H,76,88)(H,77,89)(H,78,90)(H,79,92)(H,80,93)/b6-5+/t41-,42-,54+,55+,56+,57+,59+,61+,62+,71+/m1/s1
InChIKeyQVACSMXOECADHD-ONETYKQFSA-N
MW1409.68 g/mol
LogP2.19
Rot. Bonds5

About (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone

(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone (PubChem CID 166632239) has the molecular formula C71H85FN14O12S2 and a molecular weight of 1409.68 g/mol. Its IUPAC name is (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone.

Molecular Properties

Compound Name(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone
PubChem CID166632239
Molecular FormulaC71H85FN14O12S2
Molecular Weight1409.68 g/mol
Exact Mass1408.59
IUPAC Name(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H85FN14O12S2/c1-41-63(89)77-54-32-45-11-7-10-43(27-45)9-5-6-24-98-59-18-23-84-62(59)67(93)80-61(42(2)87)66(92)79-55(31-44-12-15-52(97-4)16-13-44)69(95)85-22-8-20-71(85,3)70(96)74-21-26-100-40-47-28-46(39-99-25-19-60(88)76-57(35-73)65(91)75-41)29-51(30-47)86-38-50(81-82-86)37-83-36-48(33-56(68(84)94)78-64(54)90)53-34-49(72)14-17-58(53)83/h5-7,10-17,27-30,34,36,38,41-42,54-57,59,61-62,87H,8-9,18-26,31-33,35,37,39-40,73H2,1-4H3,(H,74,96)(H,75,91)(H,76,88)(H,77,89)(H,78,90)(H,79,92)(H,80,93)/b6-5+/t41-,42-,54+,55+,56+,57+,59+,61+,62+,71+/m1/s1
InChIKeyQVACSMXOECADHD-ONETYKQFSA-N
XLogP2.19
TPSA344.67 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.68
LogP ≤ 52.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone?
The IUPAC name of (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone (CID 166632239) is (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone.
What is the SMILES notation for (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone?
The canonical SMILES for (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone?
The InChIKey is QVACSMXOECADHD-ONETYKQFSA-N. The full InChI is InChI=1S/C71H85FN14O12S2/c1-41-63(89)77-54-32-45-11-7-10-43(27-45)9-5-6-24-98-59-18-23-84-62(59)67(93)80-61(42(2)87)66(92)79-55(31-44-12-15-52(97-4)16-13-44)69(95)85-22-8-20-71(85,3)70(96)74-21-26-100-40-47-28-46(39-99-25-19-60(88)76-57(35-73)65(91)75-41)29-51(30-47)86-38-50(81-82-86)37-83-36-48(33-56(68(84)94)78-64(54)90)53-34-49(72)14-17-58(53)83/h5-7,10-17,27-30,34,36,38,41-42,54-57,59,61-62,87H,8-9,18-26,31-33,35,37,39-40,73H2,1-4H3,(H,74,96)(H,75,91)(H,76,88)(H,77,89)(H,78,90)(H,79,92)(H,80,93)/b6-5+/t41-,42-,54+,55+,56+,57+,59+,61+,62+,71+/m1/s1.
What are the key properties of (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone?
(1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone has a molecular weight of 1409.68 g/mol, XLogP of 2.19, 5 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9E,13S,17S,20S,23S,29S,55S,60R,63S)-63-(aminomethyl)-50-fluoro-20-[(1R)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,60-dimethyl-12-oxa-34,68-dithia-16,19,22,25,31,41,42,43,46,56,58,61,64-tridecazadecacyclo[36.19.12.13,7.116,55.136,40.141,44.146,53.013,17.025,29.047,52]tetraheptaconta-3,5,7(74),9,36(73),37,39,42,44(72),47(52),48,50,53(71)-tridecaene-18,21,24,30,57,59,62,65,70-nonone is sourced from PubChem (CID 166632239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).