2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)

C192H253N37O51S12 — CID 160929870

About 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)

2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide) (PubChem CID 160929870) has the molecular formula C192H253N37O51S12 and a molecular weight of 4280.15 g/mol. Its IUPAC name is 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide).

Molecular Properties

• Compound Name: 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)
• PubChem CID: 160929870
• Molecular Formula: C192H253N37O51S12
• Molecular Weight: 4280.15 g/mol
• Exact Mass: 4276.50
• IUPAC Name: 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)
• SMILES: CC[C@@H]1CC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(=O)[C@@H](C)N)CSCCS(=O)(=O)N2Cc3cc(cc(OC)c3)CN3Cc4cc(cc(OC)c4)CN(Cc4cc(cc(OC)c4)C2)S(=O)(=O)CCSC[C@H](NC1=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCS3(=O)=O.CC[C@@H]1CC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(=O)[C@@H](C)N)CSCCS(=O)(=O)N2Cc3cncc(c3)CN3Cc4cncc(c4)CN(Cc4cncc(c4)C2)S(=O)(=O)CCSC[C@@H](NC1=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCS3(=O)=O.O=C=O.O=C=O
• InChI: InChI=1S/C98H131N17O25S6.C92H122N20O22S6.2CO2/c1-11-65-40-83(118)88(58(7)116)111-91(124)68(41-82(117)57(6)99)52-141-23-26-144(132,133)112-46-59-29-61(34-69(32-59)138-8)48-113-49-62-31-64(37-71(35-62)140-10)51-114(50-63-30-60(47-112)33-70(36-63)139-9)146(136,137)28-25-143-54-80(108-90(65)123)95(128)105-77(39-67-44-102-75-20-15-13-18-73(67)75)94(127)109-86(55(2)3)97(130)106-78(42-85(120)121)92(125)103-45-84(119)104-76(38-66-43-101-74-19-14-12-17-72(66)74)93(126)110-87(56(4)5)98(131)115-22-16-21-81(115)96(129)107-79(89(100)122)53-142-24-27-145(113,134)135;1-8-62-31-77(115)82(55(7)113)108-85(121)65(32-76(114)54(6)93)49-135-20-23-138(129,130)109-43-56-26-58(36-95-34-56)45-110-46-59-28-61(39-97-37-59)48-111(47-60-27-57(44-109)35-96-38-60)140(133,134)25-22-137-51-74(105-84(62)120)89(125)102-71(30-64-41-99-69-17-12-10-15-67(64)69)88(124)106-80(52(2)3)91(127)103-72(33-79(117)118)86(122)100-42-78(116)101-70(29-63-40-98-68-16-11-9-14-66(63)68)87(123)107-81(53(4)5)92(128)112-19-13-18-75(112)90(126)104-73(83(94)119)50-136-21-24-139(110,131)132;2*2-1-3/h12-15,17-20,29-37,43-44,55-58,65,68,76-81,86-88,101-102,116H,11,16,21-28,38-42,45-54,99H2,1-10H3,(H2,100,122)(H,103,125)(H,104,119)(H,105,128)(H,106,130)(H,107,129)(H,108,123)(H,109,127)(H,110,126)(H,111,124)(H,120,121);9-12,14-17,26-28,34-41,52-55,62,65,70-75,80-82,98-99,113H,8,13,18-25,29-33,42-51,93H2,1-7H3,(H2,94,119)(H,100,122)(H,101,116)(H,102,125)(H,103,127)(H,104,126)(H,105,120)(H,106,124)(H,107,123)(H,108,121)(H,117,118);;/t57-,58+,65-,68-,76+,77-,78+,79+,80+,81+,86-,87+,88+;54-,55+,62-,65-,70+,71-,72+,73+,74-,75+,80-,81+,82+;;/m11../s1
• InChIKey: STCVDKMMMYESTC-CLHHBEHBSA-N
• XLogP: 1.48
• TPSA: 1308.06 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 60
• Rotatable Bonds: 31
• Heavy Atoms: 292
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4280.15
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)?

The IUPAC name of 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide) (CID 160929870) is 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide).

What is the SMILES notation for 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)?

The canonical SMILES for 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide) is CC[C@@H]1CC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(=O)[C@@H](C)N)CSCCS(=O)(=O)N2Cc3cc(cc(OC)c3)CN3Cc4cc(cc(OC)c4)CN(Cc4cc(cc(OC)c4)C2)S(=O)(=O)CCSC[C@H](NC1=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCS3(=O)=O.CC[C@@H]1CC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(=O)[C@@H](C)N)CSCCS(=O)(=O)N2Cc3cncc(c3)CN3Cc4cncc(c4)CN(Cc4cncc(c4)C2)S(=O)(=O)CCSC[C@@H](NC1=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCS3(=O)=O.O=C=O.O=C=O.

What is the InChIKey of 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)?

The InChIKey is STCVDKMMMYESTC-CLHHBEHBSA-N. The full InChI is InChI=1S/C98H131N17O25S6.C92H122N20O22S6.2CO2/c1-11-65-40-83(118)88(58(7)116)111-91(124)68(41-82(117)57(6)99)52-141-23-26-144(132,133)112-46-59-29-61(34-69(32-59)138-8)48-113-49-62-31-64(37-71(35-62)140-10)51-114(50-63-30-60(47-112)33-70(36-63)139-9)146(136,137)28-25-143-54-80(108-90(65)123)95(128)105-77(39-67-44-102-75-20-15-13-18-73(67)75)94(127)109-86(55(2)3)97(130)106-78(42-85(120)121)92(125)103-45-84(119)104-76(38-66-43-101-74-19-14-12-17-72(66)74)93(126)110-87(56(4)5)98(131)115-22-16-21-81(115)96(129)107-79(89(100)122)53-142-24-27-145(113,134)135;1-8-62-31-77(115)82(55(7)113)108-85(121)65(32-76(114)54(6)93)49-135-20-23-138(129,130)109-43-56-26-58(36-95-34-56)45-110-46-59-28-61(39-97-37-59)48-111(47-60-27-57(44-109)35-96-38-60)140(133,134)25-22-137-51-74(105-84(62)120)89(125)102-71(30-64-41-99-69-17-12-10-15-67(64)69)88(124)106-80(52(2)3)91(127)103-72(33-79(117)118)86(122)100-42-78(116)101-70(29-63-40-98-68-16-11-9-14-66(63)68)87(123)107-81(53(4)5)92(128)112-19-13-18-75(112)90(126)104-73(83(94)119)50-136-21-24-139(110,131)132;2*2-1-3/h12-15,17-20,29-37,43-44,55-58,65,68,76-81,86-88,101-102,116H,11,16,21-28,38-42,45-54,99H2,1-10H3,(H2,100,122)(H,103,125)(H,104,119)(H,105,128)(H,106,130)(H,107,129)(H,108,123)(H,109,127)(H,110,126)(H,111,124)(H,120,121);9-12,14-17,26-28,34-41,52-55,62,65,70-75,80-82,98-99,113H,8,13,18-25,29-33,42-51,93H2,1-7H3,(H2,94,119)(H,100,122)(H,101,116)(H,102,125)(H,103,127)(H,104,126)(H,105,120)(H,106,124)(H,107,123)(H,108,121)(H,117,118);;/t57-,58+,65-,68-,76+,77-,78+,79+,80+,81+,86-,87+,88+;54-,55+,62-,65-,70+,71-,72+,73+,74-,75+,80-,81+,82+;;/m11../s1.

What are the key properties of 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)?

2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide) has a molecular weight of 4280.15 g/mol, XLogP of 1.48, 31 rotatable bonds, 30 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide) is sourced from PubChem (CID 160929870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).