CID 160721963

C122H172O38 — CID 160721963

IUPAC—
SMILESC=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC(CC(=O)O)C(O)CC3O2)CC(C)C1O4.C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC5CC(C(O)CO)OC5CC3O2)CC(C)C1O4
InChIInChI=1S/C62H88O19.C60H84O19/c1-27-14-33-8-10-37-28(2)15-35(66-37)12-13-60-26-59(7)58(81-60)57-56(78-59)55(80-60)54-38(71-57)11-9-34(68-54)16-49(65)74-53-32(6)52-45(70-44(53)17-39(67-33)31(27)5)20-43-47(73-52)23-62(75-43)24-48-51(79-62)30(4)22-61(77-48)21-29(3)50-46(76-61)19-41-42(72-50)18-40(69-41)36(64)25-63;1-26-14-32-8-10-36-27(2)15-34(65-36)12-13-58-25-57(7)56(79-58)55-54(76-57)53(78-58)52-37(69-55)11-9-33(67-52)16-47(64)72-51-31(6)50-42(68-41(51)18-38(66-32)30(26)5)19-40-44(71-50)23-60(73-40)24-45-49(77-60)29(4)22-59(75-45)21-28(3)48-43(74-59)17-35(61)39(70-48)20-46(62)63/h27,29-30,32-48,50-58,63-64H,2,5,8-26H2,1,3-4,6-7H3;26,28-29,31-45,48-56,61H,2,5,8-25H2,1,3-4,6-7H3,(H,62,63)
InChIKeyRTFIBJQPXZFDRW-UHFFFAOYSA-N
MW2246.68 g/mol
LogP11.77
Rot. Bonds4

About CID 160721963

CID 160721963 (PubChem CID 160721963) has the molecular formula C122H172O38 and a molecular weight of 2246.68 g/mol.

Molecular Properties

Compound NameCID 160721963
PubChem CID160721963
Molecular FormulaC122H172O38
Molecular Weight2246.68 g/mol
Exact Mass2245.15
IUPAC Name—
SMILESC=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC(CC(=O)O)C(O)CC3O2)CC(C)C1O4.C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC5CC(C(O)CO)OC5CC3O2)CC(C)C1O4
InChIInChI=1S/C62H88O19.C60H84O19/c1-27-14-33-8-10-37-28(2)15-35(66-37)12-13-60-26-59(7)58(81-60)57-56(78-59)55(80-60)54-38(71-57)11-9-34(68-54)16-49(65)74-53-32(6)52-45(70-44(53)17-39(67-33)31(27)5)20-43-47(73-52)23-62(75-43)24-48-51(79-62)30(4)22-61(77-48)21-29(3)50-46(76-61)19-41-42(72-50)18-40(69-41)36(64)25-63;1-26-14-32-8-10-36-27(2)15-34(65-36)12-13-58-25-57(7)56(79-58)55-54(76-57)53(78-58)52-37(69-55)11-9-33(67-52)16-47(64)72-51-31(6)50-42(68-41(51)18-38(66-32)30(26)5)19-40-44(71-50)23-60(73-40)24-45-49(77-60)29(4)22-59(75-45)21-28(3)48-43(74-59)17-35(61)39(70-48)20-46(62)63/h27,29-30,32-48,50-58,63-64H,2,5,8-26H2,1,3-4,6-7H3;26,28-29,31-45,48-56,61H,2,5,8-25H2,1,3-4,6-7H3,(H,62,63)
InChIKeyRTFIBJQPXZFDRW-UHFFFAOYSA-N
XLogP11.77
TPSA418.26 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds4
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002246.68
LogP ≤ 511.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

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Related Compounds

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Halichondrin C
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CID 158379764
CID 158379764
E-7130
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Halichondrin B
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CID 129130142
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CID 10796280
(3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 166676074

Frequently Asked Questions

What is the IUPAC name of CID 160721963?
The IUPAC name of CID 160721963 (CID 160721963) is not available.
What is the SMILES notation for CID 160721963?
The canonical SMILES for CID 160721963 is C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC(CC(=O)O)C(O)CC3O2)CC(C)C1O4.C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC2OC4(CC2OC1C3C)CC1OC2(CC(C)C3OC5CC(C(O)CO)OC5CC3O2)CC(C)C1O4.
What is the InChIKey of CID 160721963?
The InChIKey is RTFIBJQPXZFDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H88O19.C60H84O19/c1-27-14-33-8-10-37-28(2)15-35(66-37)12-13-60-26-59(7)58(81-60)57-56(78-59)55(80-60)54-38(71-57)11-9-34(68-54)16-49(65)74-53-32(6)52-45(70-44(53)17-39(67-33)31(27)5)20-43-47(73-52)23-62(75-43)24-48-51(79-62)30(4)22-61(77-48)21-29(3)50-46(76-61)19-41-42(72-50)18-40(69-41)36(64)25-63;1-26-14-32-8-10-36-27(2)15-34(65-36)12-13-58-25-57(7)56(79-58)55-54(76-57)53(78-58)52-37(69-55)11-9-33(67-52)16-47(64)72-51-31(6)50-42(68-41(51)18-38(66-32)30(26)5)19-40-44(71-50)23-60(73-40)24-45-49(77-60)29(4)22-59(75-45)21-28(3)48-43(74-59)17-35(61)39(70-48)20-46(62)63/h27,29-30,32-48,50-58,63-64H,2,5,8-26H2,1,3-4,6-7H3;26,28-29,31-45,48-56,61H,2,5,8-25H2,1,3-4,6-7H3,(H,62,63).
What are the key properties of CID 160721963?
CID 160721963 has a molecular weight of 2246.68 g/mol, XLogP of 11.77, 4 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160721963 is sourced from PubChem (CID 160721963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).