(1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone

About (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone

(1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone (PubChem CID 10129709) has the molecular formula C40H26O25 and a molecular weight of 906.62 g/mol. Its IUPAC name is (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone.

Molecular Properties

Compound Name	(1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone
PubChem CID	10129709
Molecular Formula	C40H26O25
Molecular Weight	906.62 g/mol
Exact Mass	906.08
IUPAC Name	(1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone
SMILES	O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@@H]1COC(=O)c3cc(O)c4c(c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21)Oc1cc(O)c(O)c(O)c1O4
InChI	InChI=1S/C40H26O25/c41-11-1-7-18(26(50)22(11)46)19-8(2-12(42)23(47)27(19)51)39(57)65-35-34(64-38(7)56)32-17(61-40(35)58)6-59-36(54)10-4-15(45)30-33(60-16-5-14(44)25(49)29(53)31(16)62-30)21(10)20-9(37(55)63-32)3-13(43)24(48)28(20)52/h1-5,17,32,34-35,40-53,58H,6H2/t17-,32-,34+,35-,40-/m1/s1
InChIKey	KTDJGCWDXFLJQJ-WWRLILIVSA-N
XLogP	2.27
TPSA	416.11 Å²
H-Bond Donors	14
H-Bond Acceptors	25
Rotatable Bonds
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.62
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone?

The IUPAC name of (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone (CID 10129709) is (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone.

What is the SMILES notation for (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone?

The canonical SMILES for (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone is O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@@H]1COC(=O)c3cc(O)c4c(c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21)Oc1cc(O)c(O)c(O)c1O4.

What is the InChIKey of (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone?

The InChIKey is KTDJGCWDXFLJQJ-WWRLILIVSA-N. The full InChI is InChI=1S/C40H26O25/c41-11-1-7-18(26(50)22(11)46)19-8(2-12(42)23(47)27(19)51)39(57)65-35-34(64-38(7)56)32-17(61-40(35)58)6-59-36(54)10-4-15(45)30-33(60-16-5-14(44)25(49)29(53)31(16)62-30)21(10)20-9(37(55)63-32)3-13(43)24(48)28(20)52/h1-5,17,32,34-35,40-53,58H,6H2/t17-,32-,34+,35-,40-/m1/s1.

What are the key properties of (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone?

Where does this data come from?

All data for (1R,27R,29R,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone is sourced from PubChem (CID 10129709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).