3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid

C60H105N3O18 — CID 139589885

IUPAC3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
SMILESC/N=C(\N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(OC)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61)62-9)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78-10,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H3,61,62,63)/b12-11+,20-16+,21-17+,25-22+/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53+,56-,57+,60-/m0/s1
InChIKeyRLSMFTAMWBMTGW-IBQANEQOSA-N
MW1156.50 g/mol
LogP3.96
Rot. Bonds15

About 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid

3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 139589885) has the molecular formula C60H105N3O18 and a molecular weight of 1156.50 g/mol. Its IUPAC name is 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
PubChem CID139589885
Molecular FormulaC60H105N3O18
Molecular Weight1156.50 g/mol
Exact Mass1155.74
IUPAC Name3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
SMILESC/N=C(\N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(OC)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61)62-9)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78-10,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H3,61,62,63)/b12-11+,20-16+,21-17+,25-22+/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53+,56-,57+,60-/m0/s1
InChIKeyRLSMFTAMWBMTGW-IBQANEQOSA-N
XLogP3.96
TPSA361.07 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.50
LogP ≤ 53.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid (CID 139589885) is 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid is C/N=C(\N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C/[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@]2(OC)O[C@H](C[C@@H](OC(=O)CC(=O)O)C[C@H](O)C[C@@H](O)[C@H](C)[C@H](O)/C=C/C=C/[C@@H]1C)C[C@H](O)[C@H]2O.
What is the InChIKey of 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid?
The InChIKey is RLSMFTAMWBMTGW-IBQANEQOSA-N. The full InChI is InChI=1S/C60H105N3O18/c1-35(19-15-13-11-12-14-18-26-63-59(61)62-9)27-39(5)56-38(4)20-16-17-21-46(65)40(6)50(69)29-43(64)28-44(79-55(75)33-54(73)74)30-45-31-52(71)57(76)60(78-10,81-45)34-53(72)37(3)23-24-47(66)41(7)51(70)32-49(68)36(2)22-25-48(67)42(8)58(77)80-56/h11-12,16-17,20-22,25,35-53,56-57,64-72,76H,13-15,18-19,23-24,26-34H2,1-10H3,(H,73,74)(H3,61,62,63)/b12-11+,20-16+,21-17+,25-22+/t35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47-,48+,49+,50+,51-,52-,53+,56-,57+,60-/m0/s1.
What are the key properties of 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid?
3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid has a molecular weight of 1156.50 g/mol, XLogP of 3.96, 15 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S,5R,7R,8S,9R,10E,12E,14S,15R,18R,19R,20E,22S,23R,25S,26R,27S,30S,31R,33S,34R,35S)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,14,18,22,26,30-hexamethyl-15-[(E,2S,4S)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 139589885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).