(2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one

C20H32O9 — CID 51136370

IUPAC(2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one
SMILESCC1[C@@H](O)C(O)C2[C@]3(C)C(C[C@H]4OC(=O)[C@H](O)[C@]1(O)[C@@]24C)C(C)(O)C[C@H](O)[C@H]3O
InChIInChI=1S/C20H32O9/c1-7-11(22)12(23)13-18(3)9(17(2,27)6-8(21)14(18)24)5-10-19(13,4)20(7,28)15(25)16(26)29-10/h7-15,21-25,27-28H,5-6H2,1-4H3/t7?,8-,9?,10+,11+,12?,13?,14+,15-,17?,18-,19+,20-/m0/s1
InChIKeyBILZREJNQHDKIP-QQOPNANBSA-N
MW416.47 g/mol
LogP-2.10
Rot. Bonds

About (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one

(2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one (PubChem CID 51136370) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one.

Molecular Properties

Compound Name(2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one
PubChem CID51136370
Molecular FormulaC20H32O9
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name(2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one
SMILESCC1[C@@H](O)C(O)C2[C@]3(C)C(C[C@H]4OC(=O)[C@H](O)[C@]1(O)[C@@]24C)C(C)(O)C[C@H](O)[C@H]3O
InChIInChI=1S/C20H32O9/c1-7-11(22)12(23)13-18(3)9(17(2,27)6-8(21)14(18)24)5-10-19(13,4)20(7,28)15(25)16(26)29-10/h7-15,21-25,27-28H,5-6H2,1-4H3/t7?,8-,9?,10+,11+,12?,13?,14+,15-,17?,18-,19+,20-/m0/s1
InChIKeyBILZREJNQHDKIP-QQOPNANBSA-N
XLogP-2.10
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 5-2.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one?
The IUPAC name of (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one (CID 51136370) is (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one.
What is the SMILES notation for (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one?
The canonical SMILES for (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one is CC1[C@@H](O)C(O)C2[C@]3(C)C(C[C@H]4OC(=O)[C@H](O)[C@]1(O)[C@@]24C)C(C)(O)C[C@H](O)[C@H]3O.
What is the InChIKey of (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one?
The InChIKey is BILZREJNQHDKIP-QQOPNANBSA-N. The full InChI is InChI=1S/C20H32O9/c1-7-11(22)12(23)13-18(3)9(17(2,27)6-8(21)14(18)24)5-10-19(13,4)20(7,28)15(25)16(26)29-10/h7-15,21-25,27-28H,5-6H2,1-4H3/t7?,8-,9?,10+,11+,12?,13?,14+,15-,17?,18-,19+,20-/m0/s1.
What are the key properties of (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one?
(2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one has a molecular weight of 416.47 g/mol, XLogP of -2.10, 0 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,9R,12R,13R,15R,16S,17S)-3,4,6,12,13,15,16-heptahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-11-one is sourced from PubChem (CID 51136370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).