[9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate

C62H72N4O8S2 — CID 163151227

IUPAC[9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate
SMILESCOc1cc(O)cc2c1-c1ccc3c4c1C1(CCC(CC5=C(C#CCc6c(CNC7CCC(=O)CC78CCCC8)c(O)c7c(c6C(O4)C3COC(C)=O)C=CC3NC4CCCC(CSSCC3O7)C4)NC(N)C=C5)C1)C2
InChIInChI=1S/C62H72N4O8S2/c1-34(67)72-31-47-43-13-14-44-54-38(25-41(69)26-50(54)71-2)28-62-22-19-35(27-62)23-37-11-18-53(63)66-48(37)10-6-9-42-46(30-64-52-17-12-40(68)29-61(52)20-3-4-21-61)57(70)60-45(55(42)58(47)74-59(43)56(44)62)15-16-49-51(73-60)33-76-75-32-36-7-5-8-39(24-36)65-49/h11,13-16,18,25-26,35-36,39,47,49,51-53,58,64-66,69-70H,3-5,7-9,12,17,19-24,27-33,63H2,1-2H3
InChIKeyNKFZJVIRQSZWIT-UHFFFAOYSA-N
MW1065.41 g/mol
LogP10.25
Rot. Bonds6

About [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate

[9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate (PubChem CID 163151227) has the molecular formula C62H72N4O8S2 and a molecular weight of 1065.41 g/mol. Its IUPAC name is [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate.

Molecular Properties

Compound Name[9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate
PubChem CID163151227
Molecular FormulaC62H72N4O8S2
Molecular Weight1065.41 g/mol
Exact Mass1064.48
IUPAC Name[9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate
SMILESCOc1cc(O)cc2c1-c1ccc3c4c1C1(CCC(CC5=C(C#CCc6c(CNC7CCC(=O)CC78CCCC8)c(O)c7c(c6C(O4)C3COC(C)=O)C=CC3NC4CCCC(CSSCC3O7)C4)NC(N)C=C5)C1)C2
InChIInChI=1S/C62H72N4O8S2/c1-34(67)72-31-47-43-13-14-44-54-38(25-41(69)26-50(54)71-2)28-62-22-19-35(27-62)23-37-11-18-53(63)66-48(37)10-6-9-42-46(30-64-52-17-12-40(68)29-61(52)20-3-4-21-61)57(70)60-45(55(42)58(47)74-59(43)56(44)62)15-16-49-51(73-60)33-76-75-32-36-7-5-8-39(24-36)65-49/h11,13-16,18,25-26,35-36,39,47,49,51-53,58,64-66,69-70H,3-5,7-9,12,17,19-24,27-33,63H2,1-2H3
InChIKeyNKFZJVIRQSZWIT-UHFFFAOYSA-N
XLogP10.25
TPSA173.63 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.41
LogP ≤ 510.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate with MolForge

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Related Compounds

[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate
CID 163161688
[9-amino-8-ethyl-17,46-dihydroxy-16-[[[2-(hydroxymethyl)-4-methoxybutyl]amino]methyl]-44-methoxy-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate
CID 163172943
[9-amino-17,46-dihydroxy-44-(hydroxymethoxy)-16-[(4-methoxybutylamino)methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,9,15,17,32,34,38,40,42(50),43(48),44,46-tridecaen-12-yn-51-yl]methyl acetate
CID 162797681
[53-amino-9,38-dihydroxy-43-(hydroxymethyl)-11-methoxy-44-(methoxymethyl)spiro[18,36-dioxa-32,33-dithia-25,41,52-triazatetradecacyclo[43.11.7.12,5.15,13.116,19.120,39.126,30.158,62.07,12.021,37.024,35.051,56.017,68.048,65]nonahexaconta-7(12),8,10,13(68),14,16,20,22,37,39(65),51(56),54,58,60,62(64)-pentadecaen-46,49-diyne-57,1'-cyclohexane]-67-yl]methyl acetate
CID 163173304
[9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate
CID 163127014
[(1R,4S,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
CID 163164852
[9-amino-18-[1-(cyclohexylamino)-3-(methylamino)propan-2-yl]oxy-17,31-dihydroxy-29-methoxy-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
CID 163152936
[46-amino-2',5,34-trihydroxy-32-(hydroxymethoxy)-65-(hydroxymethyl)-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate
CID 163144198
[9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,9,15,17,19,23,25,27(35),28(33),29,31-dodecaen-12-yn-36-yl]methyl acetate
CID 162800634
[46-amino-9-benzyl-5,34-dihydroxy-65-(hydroxymethyl)-32-methoxy-66-(methoxymethyl)spiro[7,25-dioxa-10,11-dithia-2,18,47-triazapentadecacyclo[52.10.2.14,51.113,17.124,27.126,30.138,41.142,58.06,22.08,19.031,36.043,48.056,61.023,68.038,70]doheptaconta-4(68),5,20,22,26,28,30(70),31(36),32,34,43(48),44,56(61),57,59-pentadecaen-49,52-diyne-67,1'-cyclohexane]-71-yl]methyl acetate
CID 163174365
[(1R,4S,21R,26S,41R)-9-amino-8-ethyl-17,36-dihydroxy-34-methoxy-21-(methylamino)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6,8,10,15,17,22,24,28,30,32(40),33(38),34,36-tridecaen-12-yn-41-yl]methyl acetate
CID 163000666
[(1S,4R,5R,21S,36R)-9-amino-18-[1,3-bis(methylamino)propan-2-yloxy]-5-[2-[2-(ethylamino)phenyl]ethyl]-17,31-dihydroxy-29-methoxy-16-(methylaminomethyl)-22-oxa-10-azaoctacyclo[21.11.1.11,4.121,24.06,11.015,20.027,35.028,33]heptatriaconta-6(11),7,15,17,19,23,25,27(35),28(33),29,31-undecaen-12-yn-36-yl]methyl acetate
CID 163175637

Frequently Asked Questions

What is the IUPAC name of [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate?
The IUPAC name of [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate (CID 163151227) is [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate.
What is the SMILES notation for [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate?
The canonical SMILES for [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate is COc1cc(O)cc2c1-c1ccc3c4c1C1(CCC(CC5=C(C#CCc6c(CNC7CCC(=O)CC78CCCC8)c(O)c7c(c6C(O4)C3COC(C)=O)C=CC3NC4CCCC(CSSCC3O7)C4)NC(N)C=C5)C1)C2.
What is the InChIKey of [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate?
The InChIKey is NKFZJVIRQSZWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72N4O8S2/c1-34(67)72-31-47-43-13-14-44-54-38(25-41(69)26-50(54)71-2)28-62-22-19-35(27-62)23-37-11-18-53(63)66-48(37)10-6-9-42-46(30-64-52-17-12-40(68)29-61(52)20-3-4-21-61)57(70)60-45(55(42)58(47)74-59(43)56(44)62)15-16-49-51(73-60)33-76-75-32-36-7-5-8-39(24-36)65-49/h11,13-16,18,25-26,35-36,39,47,49,51-53,58,64-66,69-70H,3-5,7-9,12,17,19-24,27-33,63H2,1-2H3.
What are the key properties of [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate?
[9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate has a molecular weight of 1065.41 g/mol, XLogP of 10.25, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [9-amino-17,46-dihydroxy-44-methoxy-16-[[(7-oxospiro[4.5]decan-10-yl)amino]methyl]-19,37-dioxa-22,23-dithia-10,30-diazaundecacyclo[36.11.1.11,4.125,29.136,39.06,11.015,35.018,34.020,31.042,50.043,48]tripentaconta-6(11),7,15,17,32,34,38,40,42(50),43(48),44,46-dodecaen-12-yn-51-yl]methyl acetate is sourced from PubChem (CID 163151227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).