CID 129130142

C60H84O20 — CID 129130142

IUPAC—
SMILESC=C1C[C@@H]2CC[C@]34OC5[C@@H]6O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@@]%11(C[C@@H]%12O[C@]%13(C[C@H](C)[C@@H]%14C[C@H](CC(=O)O)[C@H](O)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@H](O3)[C@@H]6O[C@@]5(O)[C@H]4O
InChIInChI=1S/C60H84O20/c1-25-13-32-7-9-37-26(2)14-34(67-37)11-12-59-56(65)60(66)55(80-59)54-53(79-60)52(78-59)51-38(71-54)10-8-33(69-51)17-47(64)73-50-30(6)49-43(70-42(50)19-39(68-32)29(25)5)20-41-44(72-49)23-58(75-41)24-45-48(77-58)28(4)22-57(76-45)21-27(3)35-15-31(16-46(62)63)36(61)18-40(35)74-57/h25,27-28,30-45,48-56,61,65-66H,2,5,7-24H2,1,3-4,6H3,(H,62,63)/t25-,27+,28+,30+,31-,32+,33-,34+,35+,36-,37+,38+,39-,40+,41-,42+,43+,44-,45+,48+,49+,50-,51+,52+,53+,54-,55?,56+,57-,58-,59-,60-/m1/s1
InChIKeyAUNLLHOHSJHTDI-KLCRKDLFSA-N
MW1125.31 g/mol
LogP4.82
Rot. Bonds2

About CID 129130142

CID 129130142 (PubChem CID 129130142) has the molecular formula C60H84O20 and a molecular weight of 1125.31 g/mol.

Molecular Properties

Compound NameCID 129130142
PubChem CID129130142
Molecular FormulaC60H84O20
Molecular Weight1125.31 g/mol
Exact Mass1124.56
IUPAC Name—
SMILESC=C1C[C@@H]2CC[C@]34OC5[C@@H]6O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@@]%11(C[C@@H]%12O[C@]%13(C[C@H](C)[C@@H]%14C[C@H](CC(=O)O)[C@H](O)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@H](O3)[C@@H]6O[C@@]5(O)[C@H]4O
InChIInChI=1S/C60H84O20/c1-25-13-32-7-9-37-26(2)14-34(67-37)11-12-59-56(65)60(66)55(80-59)54-53(79-60)52(78-59)51-38(71-54)10-8-33(69-51)17-47(64)73-50-30(6)49-43(70-42(50)19-39(68-32)29(25)5)20-41-44(72-49)23-58(75-41)24-45-48(77-58)28(4)22-57(76-45)21-27(3)35-15-31(16-46(62)63)36(61)18-40(35)74-57/h25,27-28,30-45,48-56,61,65-66H,2,5,7-24H2,1,3-4,6H3,(H,62,63)/t25-,27+,28+,30+,31-,32+,33-,34+,35+,36-,37+,38+,39-,40+,41-,42+,43+,44-,45+,48+,49+,50-,51+,52+,53+,54-,55?,56+,57-,58-,59-,60-/m1/s1
InChIKeyAUNLLHOHSJHTDI-KLCRKDLFSA-N
XLogP4.82
TPSA244.28 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.31
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze CID 129130142 with MolForge

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Related Compounds

CID 89291968
CID 89291968
E-7130
CID 155907622
CID 159076907
CID 159076907
CID 160721963
CID 160721963
CID 158379764
CID 158379764
CID 137401729
CID 137401729
CID 167263649
CID 167263649
CID 44581727
CID 44581727
(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
(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-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 148738007
CID 157369358
CID 157369358
Halichondrin B
CID 5488895

Frequently Asked Questions

What is the IUPAC name of CID 129130142?
The IUPAC name of CID 129130142 (CID 129130142) is not available.
What is the SMILES notation for CID 129130142?
The canonical SMILES for CID 129130142 is C=C1C[C@@H]2CC[C@]34OC5[C@@H]6O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@@]%11(C[C@@H]%12O[C@]%13(C[C@H](C)[C@@H]%14C[C@H](CC(=O)O)[C@H](O)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@H](O3)[C@@H]6O[C@@]5(O)[C@H]4O.
What is the InChIKey of CID 129130142?
The InChIKey is AUNLLHOHSJHTDI-KLCRKDLFSA-N. The full InChI is InChI=1S/C60H84O20/c1-25-13-32-7-9-37-26(2)14-34(67-37)11-12-59-56(65)60(66)55(80-59)54-53(79-60)52(78-59)51-38(71-54)10-8-33(69-51)17-47(64)73-50-30(6)49-43(70-42(50)19-39(68-32)29(25)5)20-41-44(72-49)23-58(75-41)24-45-48(77-58)28(4)22-57(76-45)21-27(3)35-15-31(16-46(62)63)36(61)18-40(35)74-57/h25,27-28,30-45,48-56,61,65-66H,2,5,7-24H2,1,3-4,6H3,(H,62,63)/t25-,27+,28+,30+,31-,32+,33-,34+,35+,36-,37+,38+,39-,40+,41-,42+,43+,44-,45+,48+,49+,50-,51+,52+,53+,54-,55?,56+,57-,58-,59-,60-/m1/s1.
What are the key properties of CID 129130142?
CID 129130142 has a molecular weight of 1125.31 g/mol, XLogP of 4.82, 2 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129130142 is sourced from PubChem (CID 129130142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).