9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone

C55H34O31 — CID 131752694

IUPAC9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone
SMILESO=C1OC2C3C4=C1C(c1c(O)c(O)c(O)c5c1C(=O)OC2C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OCC1OC(=O)c1cc-5c(O)c(O)c1O)C1(OC(=O)C2(O)C(=O)C=C(C5Oc6c(c(O)cc(O)c63)CC5O)C21)C4=O
InChIInChI=1S/C55H34O31/c56-14-6-15(57)24-25-26-29-30(55(47(26)72)46-13(5-20(61)54(46,79)53(78)86-55)41-18(60)2-8(14)42(24)82-41)28-27-21(37(68)40(71)38(28)69)9-1-12(32(63)39(70)31(9)62)50(75)81-19-7-80-48(73)10-3-16(58)33(64)35(66)22(10)23-11(4-17(59)34(65)36(23)67)49(74)83-43(19)45(85-51(27)76)44(25)84-52(29)77/h1,3-6,18-19,25,30,41,43-46,56-60,62-71,79H,2,7H2
InChIKeyVSPCKOOTYYLLDQ-UHFFFAOYSA-N
MW1190.85 g/mol
LogP-0.12
Rot. Bonds

About 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone

9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone (PubChem CID 131752694) has the molecular formula C55H34O31 and a molecular weight of 1190.85 g/mol. Its IUPAC name is 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone.

Molecular Properties

Compound Name9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone
PubChem CID131752694
Molecular FormulaC55H34O31
Molecular Weight1190.85 g/mol
Exact Mass1190.11
IUPAC Name9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone
SMILESO=C1OC2C3C4=C1C(c1c(O)c(O)c(O)c5c1C(=O)OC2C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OCC1OC(=O)c1cc-5c(O)c(O)c1O)C1(OC(=O)C2(O)C(=O)C=C(C5Oc6c(c(O)cc(O)c63)CC5O)C21)C4=O
InChIInChI=1S/C55H34O31/c56-14-6-15(57)24-25-26-29-30(55(47(26)72)46-13(5-20(61)54(46,79)53(78)86-55)41-18(60)2-8(14)42(24)82-41)28-27-21(37(68)40(71)38(28)69)9-1-12(32(63)39(70)31(9)62)50(75)81-19-7-80-48(73)10-3-16(58)33(64)35(66)22(10)23-11(4-17(59)34(65)36(23)67)49(74)83-43(19)45(85-51(27)76)44(25)84-52(29)77/h1,3-6,18-19,25,30,41,43-46,56-60,62-71,79H,2,7H2
InChIKeyVSPCKOOTYYLLDQ-UHFFFAOYSA-N
XLogP-0.12
TPSA524.85 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.85
LogP ≤ 5-0.12
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone?
The IUPAC name of 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone (CID 131752694) is 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone.
What is the SMILES notation for 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone?
The canonical SMILES for 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone is O=C1OC2C3C4=C1C(c1c(O)c(O)c(O)c5c1C(=O)OC2C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OCC1OC(=O)c1cc-5c(O)c(O)c1O)C1(OC(=O)C2(O)C(=O)C=C(C5Oc6c(c(O)cc(O)c63)CC5O)C21)C4=O.
What is the InChIKey of 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone?
The InChIKey is VSPCKOOTYYLLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34O31/c56-14-6-15(57)24-25-26-29-30(55(47(26)72)46-13(5-20(61)54(46,79)53(78)86-55)41-18(60)2-8(14)42(24)82-41)28-27-21(37(68)40(71)38(28)69)9-1-12(32(63)39(70)31(9)62)50(75)81-19-7-80-48(73)10-3-16(58)33(64)35(66)22(10)23-11(4-17(59)34(65)36(23)67)49(74)83-43(19)45(85-51(27)76)44(25)84-52(29)77/h1,3-6,18-19,25,30,41,43-46,56-60,62-71,79H,2,7H2.
What are the key properties of 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone?
9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone has a molecular weight of 1190.85 g/mol, XLogP of -0.12, 0 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,15.16,22.116,22.129,33.02,7.05,23.08,13.024,57.036,54.040,45.046,51.019,59]dohexaconta-5,8,10,12,16,24,26,28(57),29(58),30,32,40,42,44,46,48,50-heptadecaene-4,18,20,34,39,52,56,60-octone is sourced from PubChem (CID 131752694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).