Question 1

What is the IUPAC name of (1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone?

Accepted Answer

The IUPAC name of (1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone (CID 163070279) is (1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone.

Question 2

What is the SMILES notation for (1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone?

Accepted Answer

The canonical SMILES for (1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone is O=C1OC[C@H]2O[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[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]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.

Question 3

What is the InChIKey of (1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone?

Accepted Answer

The InChIKey is SVPYZRHMFOMZNT-NYWXIKLXSA-N. The full InChI is InChI=1S/C49H36O27/c50-17-2-1-11(3-19(17)52)40-25(58)4-12-18(51)9-20(53)31(41(12)73-40)43-45-44(75-48(69)15-7-23(56)34(61)38(65)29(15)30-16(49(70)76-45)8-24(57)35(62)39(30)66)42-26(72-43)10-71-46(67)13-5-21(54)32(59)36(63)27(13)28-14(47(68)74-42)6-22(55)33(60)37(28)64/h1-3,5-9,25-26,40,42-45,50-66H,4,10H2/t25-,26+,40+,42-,43-,44+,45-/m0/s1.

Question 4

What are the key properties of (1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone?

Accepted Answer

(1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone has a molecular weight of 1056.80 g/mol, XLogP of 2.95, 2 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone is sourced from PubChem (CID 163070279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1056.80
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

(1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

Frequently Asked Questions

Compound Name	(1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
PubChem CID	163070279
Molecular Formula	C49H36O27
Molecular Weight	1056.80 g/mol
Exact Mass	1056.14
IUPAC Name	(1S,2S,19S,20S,22R)-20-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
SMILES	O=C1OC[C@H]2O[C@@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)[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]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChI	InChI=1S/C49H36O27/c50-17-2-1-11(3-19(17)52)40-25(58)4-12-18(51)9-20(53)31(41(12)73-40)43-45-44(75-48(69)15-7-23(56)34(61)38(65)29(15)30-16(49(70)76-45)8-24(57)35(62)39(30)66)42-26(72-43)10-71-46(67)13-5-21(54)32(59)36(63)27(13)28-14(47(68)74-42)6-22(55)33(60)37(28)64/h1-3,5-9,25-26,40,42-45,50-66H,4,10H2/t25-,26+,40+,42-,43-,44+,45-/m0/s1
InChIKey	SVPYZRHMFOMZNT-NYWXIKLXSA-N
XLogP	2.95
TPSA	467.57 Å²
H-Bond Donors	17
H-Bond Acceptors	27
Rotatable Bonds	2
Heavy Atoms	76
Complexity	—