[(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate

C56H90N4O10 — CID 159276603

IUPAC[(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate
SMILESC=C/C=C\[C@H](C)[C@@H]1CC(=O)/C=C\C=C\[C@@H](CCCCn2nnc3c2CC[C@@H]2[C@H](CC3)[C@@H]2COC(=O)NCCOCCOCCCC(C)=O)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C56H90N4O10/c1-8-9-15-39(3)49-35-45(62)19-11-10-17-44(54(65)36-46(63)22-21-40(4)55(66)41(5)34-38(2)20-27-53(64)43(49)7)18-12-13-29-60-52-26-24-48-47(23-25-51(52)58-59-60)50(48)37-70-56(67)57-28-31-69-33-32-68-30-14-16-42(6)61/h8-11,15,17,19,21-22,38-41,43-44,46-50,53-55,63-66H,1,12-14,16,18,20,23-37H2,2-7H3,(H,57,67)/b15-9-,17-10+,19-11-,22-21-/t38-,39-,40-,41-,43+,44-,46+,47-,48+,49-,50-,53+,54-,55-/m0/s1
InChIKeyJPMJJKFWJHMZLJ-IGBGOQBCSA-N
MW979.35 g/mol
LogP8.12
Rot. Bonds20

About [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate

[(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate (PubChem CID 159276603) has the molecular formula C56H90N4O10 and a molecular weight of 979.35 g/mol. Its IUPAC name is [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate
PubChem CID159276603
Molecular FormulaC56H90N4O10
Molecular Weight979.35 g/mol
Exact Mass978.67
IUPAC Name[(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate
SMILESC=C/C=C\[C@H](C)[C@@H]1CC(=O)/C=C\C=C\[C@@H](CCCCn2nnc3c2CC[C@@H]2[C@H](CC3)[C@@H]2COC(=O)NCCOCCOCCCC(C)=O)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C56H90N4O10/c1-8-9-15-39(3)49-35-45(62)19-11-10-17-44(54(65)36-46(63)22-21-40(4)55(66)41(5)34-38(2)20-27-53(64)43(49)7)18-12-13-29-60-52-26-24-48-47(23-25-51(52)58-59-60)50(48)37-70-56(67)57-28-31-69-33-32-68-30-14-16-42(6)61/h8-11,15,17,19,21-22,38-41,43-44,46-50,53-55,63-66H,1,12-14,16,18,20,23-37H2,2-7H3,(H,57,67)/b15-9-,17-10+,19-11-,22-21-/t38-,39-,40-,41-,43+,44-,46+,47-,48+,49-,50-,53+,54-,55-/m0/s1
InChIKeyJPMJJKFWJHMZLJ-IGBGOQBCSA-N
XLogP8.12
TPSA202.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.35
LogP ≤ 58.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate?
The IUPAC name of [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate (CID 159276603) is [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate is C=C/C=C\[C@H](C)[C@@H]1CC(=O)/C=C\C=C\[C@@H](CCCCn2nnc3c2CC[C@@H]2[C@H](CC3)[C@@H]2COC(=O)NCCOCCOCCCC(C)=O)[C@@H](O)C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C.
What is the InChIKey of [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate?
The InChIKey is JPMJJKFWJHMZLJ-IGBGOQBCSA-N. The full InChI is InChI=1S/C56H90N4O10/c1-8-9-15-39(3)49-35-45(62)19-11-10-17-44(54(65)36-46(63)22-21-40(4)55(66)41(5)34-38(2)20-27-53(64)43(49)7)18-12-13-29-60-52-26-24-48-47(23-25-51(52)58-59-60)50(48)37-70-56(67)57-28-31-69-33-32-68-30-14-16-42(6)61/h8-11,15,17,19,21-22,38-41,43-44,46-50,53-55,63-66H,1,12-14,16,18,20,23-37H2,2-7H3,(H,57,67)/b15-9-,17-10+,19-11-,22-21-/t38-,39-,40-,41-,43+,44-,46+,47-,48+,49-,50-,53+,54-,55-/m0/s1.
What are the key properties of [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate?
[(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate has a molecular weight of 979.35 g/mol, XLogP of 8.12, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6S)-12-[4-[(1R,2E,4Z,8S,9R,10R,13S,15S,16R,17S,18Z,20S,22S)-8-[(2S,3Z)-hexa-3,5-dien-2-yl]-10,16,20,22-tetrahydroxy-9,13,15,17-tetramethyl-6-oxocyclodocosa-2,4,18-trien-1-yl]butyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-(4-oxopentoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 159276603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).