nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate

C99H117N9O27S9 — CID 71514418

About nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate

nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate (PubChem CID 71514418) has the molecular formula C99H117N9O27S9 and a molecular weight of 2153.66 g/mol. Its IUPAC name is nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate.

Molecular Properties

• Compound Name: nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate
• PubChem CID: 71514418
• Molecular Formula: C99H117N9O27S9
• Molecular Weight: 2153.66 g/mol
• Exact Mass: 2151.55
• IUPAC Name: nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2sc1NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)C2
• InChI: InChI=1S/C99H117N9O27S9/c1-91(2,3)127-82(118)55-28-46-37-65(110)101-74-57(84(120)129-93(7,8)9)30-48(138-74)39-67(112)103-76-59(86(122)131-95(13,14)15)32-50(140-76)41-69(114)105-78-61(88(124)133-97(19,20)21)34-52(142-78)43-71(116)107-80-63(90(126)135-99(25,26)27)36-54(144-80)45-72(117)108-81-62(89(125)134-98(22,23)24)35-53(143-81)44-70(115)106-79-60(87(123)132-96(16,17)18)33-51(141-79)42-68(113)104-77-58(85(121)130-94(10,11)12)31-49(139-77)40-66(111)102-75-56(83(119)128-92(4,5)6)29-47(137-75)38-64(109)100-73(55)136-46/h28-36H,37-45H2,1-27H3,(H,100,109)(H,101,110)(H,102,111)(H,103,112)(H,104,113)(H,105,114)(H,106,115)(H,107,116)(H,108,117)
• InChIKey: WRQXFCIVSVKOSY-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 498.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 9
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2153.66
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate?

The IUPAC name of nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate (CID 71514418) is nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate.

What is the SMILES notation for nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate?

The canonical SMILES for nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate is CC(C)(C)OC(=O)c1cc2sc1NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)Cc1cc(C(=O)OC(C)(C)C)c(s1)NC(=O)C2.

What is the InChIKey of nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate?

The InChIKey is WRQXFCIVSVKOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H117N9O27S9/c1-91(2,3)127-82(118)55-28-46-37-65(110)101-74-57(84(120)129-93(7,8)9)30-48(138-74)39-67(112)103-76-59(86(122)131-95(13,14)15)32-50(140-76)41-69(114)105-78-61(88(124)133-97(19,20)21)34-52(142-78)43-71(116)107-80-63(90(126)135-99(25,26)27)36-54(144-80)45-72(117)108-81-62(89(125)134-98(22,23)24)35-53(143-81)44-70(115)106-79-60(87(123)132-96(16,17)18)33-51(141-79)42-68(113)104-77-58(85(121)130-94(10,11)12)31-49(139-77)40-66(111)102-75-56(83(119)128-92(4,5)6)29-47(137-75)38-64(109)100-73(55)136-46/h28-36H,37-45H2,1-27H3,(H,100,109)(H,101,110)(H,102,111)(H,103,112)(H,104,113)(H,105,114)(H,106,115)(H,107,116)(H,108,117).

What are the key properties of nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate?

nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate has a molecular weight of 2153.66 g/mol, XLogP of 19.78, 9 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for nonatert-butyl 3,10,17,24,31,38,45,52,59-nonaoxo-64,65,66,67,68,69,70,71,72-nonathia-2,9,16,23,30,37,44,51,58-nonazadecacyclo[59.2.1.15,8.112,15.119,22.126,29.133,36.140,43.147,50.154,57]doheptaconta-1(63),5,7,12,14,19,21,26,28,33,35,40,42,47,49,54,56,61-octadecaene-7,14,21,28,35,42,49,56,63-nonacarboxylate is sourced from PubChem (CID 71514418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).