(1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone

C48H72O14 — CID 134866003

IUPAC(1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone
SMILESC[C@@H]1C(=O)C[C@@H](O)CC/C=C\C=C/CC[C@H](C)OC(=O)[C@@H]2OCO[C@]23O[C@@H](CC[C@H]3C)[C@H](C)C(=O)C[C@@H](O)CC/C=C\C=C/CC[C@H](C)OC(=O)[C@@H]2OCO[C@]23O[C@H]1CC[C@H]3C
InChIInChI=1S/C48H72O14/c1-31-23-25-41-35(5)39(51)27-37(49)21-17-13-10-8-12-16-20-34(4)60-46(54)44-48(58-30-56-44)32(2)24-26-42(62-48)36(6)40(52)28-38(50)22-18-14-9-7-11-15-19-33(3)59-45(53)43-47(31,61-41)57-29-55-43/h7-14,31-38,41-44,49-50H,15-30H2,1-6H3/b11-7-,12-8-,13-10-,14-9-/t31-,32-,33+,34+,35-,36-,37+,38+,41+,42+,43+,44+,47-,48-/m1/s1
InChIKeyOJGJXWJUUDDLSJ-ANPMPFLDSA-N
MW873.09 g/mol
LogP6.89
Rot. Bonds

About (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone

(1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone (PubChem CID 134866003) has the molecular formula C48H72O14 and a molecular weight of 873.09 g/mol. Its IUPAC name is (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone.

Molecular Properties

Compound Name(1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone
PubChem CID134866003
Molecular FormulaC48H72O14
Molecular Weight873.09 g/mol
Exact Mass872.49
IUPAC Name(1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone
SMILESC[C@@H]1C(=O)C[C@@H](O)CC/C=C\C=C/CC[C@H](C)OC(=O)[C@@H]2OCO[C@]23O[C@@H](CC[C@H]3C)[C@H](C)C(=O)C[C@@H](O)CC/C=C\C=C/CC[C@H](C)OC(=O)[C@@H]2OCO[C@]23O[C@H]1CC[C@H]3C
InChIInChI=1S/C48H72O14/c1-31-23-25-41-35(5)39(51)27-37(49)21-17-13-10-8-12-16-20-34(4)60-46(54)44-48(58-30-56-44)32(2)24-26-42(62-48)36(6)40(52)28-38(50)22-18-14-9-7-11-15-19-33(3)59-45(53)43-47(31,61-41)57-29-55-43/h7-14,31-38,41-44,49-50H,15-30H2,1-6H3/b11-7-,12-8-,13-10-,14-9-/t31-,32-,33+,34+,35-,36-,37+,38+,41+,42+,43+,44+,47-,48-/m1/s1
InChIKeyOJGJXWJUUDDLSJ-ANPMPFLDSA-N
XLogP6.89
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.09
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone?
The IUPAC name of (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone (CID 134866003) is (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone.
What is the SMILES notation for (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone?
The canonical SMILES for (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone is C[C@@H]1C(=O)C[C@@H](O)CC/C=C\C=C/CC[C@H](C)OC(=O)[C@@H]2OCO[C@]23O[C@@H](CC[C@H]3C)[C@H](C)C(=O)C[C@@H](O)CC/C=C\C=C/CC[C@H](C)OC(=O)[C@@H]2OCO[C@]23O[C@H]1CC[C@H]3C.
What is the InChIKey of (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone?
The InChIKey is OJGJXWJUUDDLSJ-ANPMPFLDSA-N. The full InChI is InChI=1S/C48H72O14/c1-31-23-25-41-35(5)39(51)27-37(49)21-17-13-10-8-12-16-20-34(4)60-46(54)44-48(58-30-56-44)32(2)24-26-42(62-48)36(6)40(52)28-38(50)22-18-14-9-7-11-15-19-33(3)59-45(53)43-47(31,61-41)57-29-55-43/h7-14,31-38,41-44,49-50H,15-30H2,1-6H3/b11-7-,12-8-,13-10-,14-9-/t31-,32-,33+,34+,35-,36-,37+,38+,41+,42+,43+,44+,47-,48-/m1/s1.
What are the key properties of (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone?
(1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone has a molecular weight of 873.09 g/mol, XLogP of 6.89, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,11Z,13E,17S,20S,21S,24R,25S,29R,32S,35Z,37E,41S,44S,45S,48R)-17,41-dihydroxy-8,20,24,32,44,48-hexamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,19,30,43-tetrone is sourced from PubChem (CID 134866003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).