(12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid

C61H69N21O13S7 — CID 56682060

IUPAC(12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid
SMILES[H]/N=C(/N)NCCCC1NC(=O)C2(C)NC(=O)/C(=C\C)NC(=O)C3CSC(=N3)C(CC(N)=O)NC(=O)c3ccc(nc3C(C)NC(=O)C3CCCN3C(=O)/C(=C\C)NC(=O)CNC1=O)-c1nc(cs1)C1=NC(CS1)C(=O)NC(=C)c1nc(cs1)-c1nc(cs1)C1=NC(CS1)C(=O)NC(C(=O)O)CS2
InChIInChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6+,29-7-
InChIKeyGMFKDKZZMAPRGJ-AKMWQIODSA-N
MW1528.83 g/mol
LogP0.02
Rot. Bonds7

About (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid

(12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid (PubChem CID 56682060) has the molecular formula C61H69N21O13S7 and a molecular weight of 1528.83 g/mol. Its IUPAC name is (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid.

Molecular Properties

Compound Name(12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid
PubChem CID56682060
Molecular FormulaC61H69N21O13S7
Molecular Weight1528.83 g/mol
Exact Mass1527.34
IUPAC Name(12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid
SMILES[H]/N=C(/N)NCCCC1NC(=O)C2(C)NC(=O)/C(=C\C)NC(=O)C3CSC(=N3)C(CC(N)=O)NC(=O)c3ccc(nc3C(C)NC(=O)C3CCCN3C(=O)/C(=C\C)NC(=O)CNC1=O)-c1nc(cs1)C1=NC(CS1)C(=O)NC(=C)c1nc(cs1)-c1nc(cs1)C1=NC(CS1)C(=O)NC(C(=O)O)CS2
InChIInChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6+,29-7-
InChIKeyGMFKDKZZMAPRGJ-AKMWQIODSA-N
XLogP0.02
TPSA513.14 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds7
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.83
LogP ≤ 50.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid?
The IUPAC name of (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid (CID 56682060) is (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid.
What is the SMILES notation for (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid?
The canonical SMILES for (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid is [H]/N=C(/N)NCCCC1NC(=O)C2(C)NC(=O)/C(=C\C)NC(=O)C3CSC(=N3)C(CC(N)=O)NC(=O)c3ccc(nc3C(C)NC(=O)C3CCCN3C(=O)/C(=C\C)NC(=O)CNC1=O)-c1nc(cs1)C1=NC(CS1)C(=O)NC(=C)c1nc(cs1)-c1nc(cs1)C1=NC(CS1)C(=O)NC(C(=O)O)CS2.
What is the InChIKey of (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid?
The InChIKey is GMFKDKZZMAPRGJ-AKMWQIODSA-N. The full InChI is InChI=1S/C61H69N21O13S7/c1-6-28-49(90)81-61(5)59(95)80-30(10-8-14-65-60(63)64)45(86)66-17-42(84)69-29(7-2)57(92)82-15-9-11-40(82)50(91)67-25(3)43-27(44(85)72-32(16-41(62)83)53-74-34(19-97-53)47(88)71-28)12-13-31(70-43)52-78-37(22-100-52)54-75-33(18-98-54)46(87)68-26(4)51-77-36(21-96-51)56-79-38(23-101-56)55-76-35(20-99-55)48(89)73-39(24-102-61)58(93)94/h6-7,12-13,21-23,25,30,32-35,39-40H,4,8-11,14-20,24H2,1-3,5H3,(H2,62,83)(H,66,86)(H,67,91)(H,68,87)(H,69,84)(H,71,88)(H,72,85)(H,73,89)(H,80,95)(H,81,90)(H,93,94)(H4,63,64,65)/b28-6+,29-7-.
What are the key properties of (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid?
(12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid has a molecular weight of 1528.83 g/mol, XLogP of 0.02, 7 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,27S,30R,36S,42Z,48S,51S,55S,62Z)-55-(2-amino-2-oxoethyl)-36-(3-carbamimidamidopropyl)-42,62-di(ethylidene)-33,51-dimethyl-15-methylidene-13,28,34,37,40,43,49,53,60,63-decaoxo-6,10,17,21,25,32,57-heptathia-14,29,35,38,41,44,50,54,61,64,65,66,67,68,69,70,71-heptadecazadecacyclo[31.19.12.14,52.15,8.19,12.116,19.120,23.124,27.156,59.044,48]henheptaconta-1(52),2,4(66),5(71),7,9(70),16(69),18,20(68),22,24(67),56(65)-dodecaene-30-carboxylic acid is sourced from PubChem (CID 56682060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).