(1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone

C145H177F2N23O30 — CID 157205929

About (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone

(1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone (PubChem CID 157205929) has the molecular formula C145H177F2N23O30 and a molecular weight of 2760.14 g/mol. Its IUPAC name is (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone.

Molecular Properties

• Compound Name: (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone
• PubChem CID: 157205929
• Molecular Formula: C145H177F2N23O30
• Molecular Weight: 2760.14 g/mol
• Exact Mass: 2758.30
• IUPAC Name: (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone
• SMILES: COc1ccc(CC2NC(=O)C(C(C)O)NC(=O)C3C4CCN3C(=O)C3CC(=O)C(Cc5cccc(c5)CNC(=O)CO4)NC(=O)C(CN)NC(=O)C(C)NC(=O)CCC(=O)CCc4ccc(cc4OCCCCn4cc(c5cc(F)ccc54)C3)CCNC(=O)C3(C)CCCN3C2=O)cc1.COc1ccc(CC2NC(=O)C(C(C)O)NC(=O)C3C4CCN3C(=O)C3CC(=O)C(Cc5cccc(c5)CNC(=O)CO4)NC(=O)C(CN)NC(=O)C(C)NC(=O)CCC(=O)NCc4ccc(cc4OC/C=C/Cn4cc(c5cc(F)ccc54)C3)CCNC(=O)C3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C73H90FN11O15.C72H87FN12O15/c1-42-66(91)81-57(38-75)67(92)79-55-33-46-9-7-10-47(31-46)39-77-63(90)41-100-60-24-29-84-65(60)69(94)82-64(43(2)86)68(93)80-56(32-44-12-19-53(98-4)20-13-44)71(96)85-28-8-25-73(85,3)72(97)76-26-23-45-11-14-48(15-17-52(87)18-22-62(89)78-42)61(34-45)99-30-6-5-27-83-40-50(35-49(70(84)95)36-59(55)88)54-37-51(74)16-21-58(54)83;1-41-65(91)81-55(36-74)66(92)79-53-31-45-9-7-10-46(29-45)37-76-62(90)40-100-58-22-27-84-64(58)68(94)82-63(42(2)86)67(93)80-54(30-43-12-16-51(98-4)17-13-43)70(96)85-26-8-23-72(85,3)71(97)75-24-21-44-11-14-47(38-77-60(88)19-20-61(89)78-41)59(32-44)99-28-6-5-25-83-39-49(33-48(69(84)95)34-57(53)87)52-35-50(73)15-18-56(52)83/h7,9-14,16,19-21,31,34,37,40,42-43,49,55-57,60,64-65,86H,5-6,8,15,17-18,22-30,32-33,35-36,38-39,41,75H2,1-4H3,(H,76,97)(H,77,90)(H,78,89)(H,79,92)(H,80,93)(H,81,91)(H,82,94);5-7,9-18,29,32,35,39,41-42,48,53-55,58,63-64,86H,8,19-28,30-31,33-34,36-38,40,74H2,1-4H3,(H,75,97)(H,76,90)(H,77,88)(H,78,89)(H,79,92)(H,80,93)(H,81,91)(H,82,94)/b;6-5-
• InChIKey: ARIWXBIALODUMR-JXGYXAOLSA-N
• XLogP: 2.89
• TPSA: 726.69 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 10
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2760.14
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone?

The IUPAC name of (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone (CID 157205929) is (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone.

What is the SMILES notation for (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone?

The canonical SMILES for (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone is COc1ccc(CC2NC(=O)C(C(C)O)NC(=O)C3C4CCN3C(=O)C3CC(=O)C(Cc5cccc(c5)CNC(=O)CO4)NC(=O)C(CN)NC(=O)C(C)NC(=O)CCC(=O)CCc4ccc(cc4OCCCCn4cc(c5cc(F)ccc54)C3)CCNC(=O)C3(C)CCCN3C2=O)cc1.COc1ccc(CC2NC(=O)C(C(C)O)NC(=O)C3C4CCN3C(=O)C3CC(=O)C(Cc5cccc(c5)CNC(=O)CO4)NC(=O)C(CN)NC(=O)C(C)NC(=O)CCC(=O)NCc4ccc(cc4OC/C=C/Cn4cc(c5cc(F)ccc54)C3)CCNC(=O)C3(C)CCCN3C2=O)cc1.

What is the InChIKey of (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone?

The InChIKey is ARIWXBIALODUMR-JXGYXAOLSA-N. The full InChI is InChI=1S/C73H90FN11O15.C72H87FN12O15/c1-42-66(91)81-57(38-75)67(92)79-55-33-46-9-7-10-47(31-46)39-77-63(90)41-100-60-24-29-84-65(60)69(94)82-64(43(2)86)68(93)80-56(32-44-12-19-53(98-4)20-13-44)71(96)85-28-8-25-73(85,3)72(97)76-26-23-45-11-14-48(15-17-52(87)18-22-62(89)78-42)61(34-45)99-30-6-5-27-83-40-50(35-49(70(84)95)36-59(55)88)54-37-51(74)16-21-58(54)83;1-41-65(91)81-55(36-74)66(92)79-53-31-45-9-7-10-46(29-45)37-76-62(90)40-100-58-22-27-84-64(58)68(94)82-63(42(2)86)67(93)80-54(30-43-12-16-51(98-4)17-13-43)70(96)85-26-8-23-72(85,3)71(97)75-24-21-44-11-14-47(38-77-60(88)19-20-61(89)78-41)59(32-44)99-28-6-5-25-83-39-49(33-48(69(84)95)34-57(53)87)52-35-50(73)15-18-56(52)83/h7,9-14,16,19-21,31,34,37,40,42-43,49,55-57,60,64-65,86H,5-6,8,15,17-18,22-30,32-33,35-36,38-39,41,75H2,1-4H3,(H,76,97)(H,77,90)(H,78,89)(H,79,92)(H,80,93)(H,81,91)(H,82,94);5-7,9-18,29,32,35,39,41-42,48,53-55,58,63-64,86H,8,19-28,30-31,33-34,36-38,40,74H2,1-4H3,(H,75,97)(H,76,90)(H,77,88)(H,78,89)(H,79,92)(H,80,93)(H,81,91)(H,82,94)/b;6-5-.

What are the key properties of (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone?

(1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone has a molecular weight of 2760.14 g/mol, XLogP of 2.89, 10 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone is sourced from PubChem (CID 157205929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).