(27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone

C48H28O30 — CID 162940112

About (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone

(27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone (PubChem CID 162940112) has the molecular formula C48H28O30 and a molecular weight of 1084.72 g/mol. Its IUPAC name is (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone.

Molecular Properties

• Compound Name: (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone
• PubChem CID: 162940112
• Molecular Formula: C48H28O30
• Molecular Weight: 1084.72 g/mol
• Exact Mass: 1084.07
• IUPAC Name: (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone
• SMILES: O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H](O)O[C@@H]2COC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2cc1c(O)c(O)c2O
• InChI: InChI=1S/C48H28O30/c49-11-2-7-18(31(59)28(11)56)19-23-21-20-22(46(69)75-39(21)36(64)33(19)61)15(32(60)35(63)38(20)76-47(23)70)6-1-10(25(53)34(62)24(6)52)45(68)74-37-14(5-72-42(7)65)73-48(71)41-40(37)77-43(66)8-3-12(50)26(54)29(57)16(8)17-9(44(67)78-41)4-13(51)27(55)30(17)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48+/m1/s1
• InChIKey: FECYMBSBGFWDCS-OGJBWQGYSA-N
• XLogP: 1.96
• TPSA: 518.76 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.72
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone?

The IUPAC name of (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone (CID 162940112) is (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone.

What is the SMILES notation for (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone?

The canonical SMILES for (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone is O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H](O)O[C@@H]2COC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2cc1c(O)c(O)c2O.

What is the InChIKey of (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone?

The InChIKey is FECYMBSBGFWDCS-OGJBWQGYSA-N. The full InChI is InChI=1S/C48H28O30/c49-11-2-7-18(31(59)28(11)56)19-23-21-20-22(46(69)75-39(21)36(64)33(19)61)15(32(60)35(63)38(20)76-47(23)70)6-1-10(25(53)34(62)24(6)52)45(68)74-37-14(5-72-42(7)65)73-48(71)41-40(37)77-43(66)8-3-12(50)26(54)29(57)16(8)17-9(44(67)78-41)4-13(51)27(55)30(17)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48+/m1/s1.

What are the key properties of (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone?

(27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone has a molecular weight of 1084.72 g/mol, XLogP of 1.96, 0 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (27R,29S,30R,47S,48R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone is sourced from PubChem (CID 162940112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).