(1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate

C28H48O10 — CID 139179404

IUPAC(1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate
SMILESC[C@H]1[C@@H]2CC(=O)O[C@@H]([C@@H]3C[C@H]3C)C[C@@H]3C[C@H](O)[C@@H](C)[C@H](CC(=O)O[C@@H]([C@@H]4C[C@H]4C)C[C@H](C[C@@H]1O)O2)O3.O.O
InChIInChI=1S/C28H44O8.2H2O/c1-13-5-19(13)25-9-17-7-21(29)15(3)24(33-17)12-28(32)36-26(20-6-14(20)2)10-18-8-22(30)16(4)23(34-18)11-27(31)35-25;;/h13-26,29-30H,5-12H2,1-4H3;2*1H2/t13-,14-,15-,16-,17+,18+,19-,20-,21+,22+,23+,24+,25-,26-;;/m1../s1
InChIKeyNAGPFLNNGZLDAG-ZBPASEDWSA-N
MW544.68 g/mol
LogP1.36
Rot. Bonds2

About (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate

(1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate (PubChem CID 139179404) has the molecular formula C28H48O10 and a molecular weight of 544.68 g/mol. Its IUPAC name is (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate.

Molecular Properties

Compound Name(1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate
PubChem CID139179404
Molecular FormulaC28H48O10
Molecular Weight544.68 g/mol
Exact Mass544.32
IUPAC Name(1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate
SMILESC[C@H]1[C@@H]2CC(=O)O[C@@H]([C@@H]3C[C@H]3C)C[C@@H]3C[C@H](O)[C@@H](C)[C@H](CC(=O)O[C@@H]([C@@H]4C[C@H]4C)C[C@H](C[C@@H]1O)O2)O3.O.O
InChIInChI=1S/C28H44O8.2H2O/c1-13-5-19(13)25-9-17-7-21(29)15(3)24(33-17)12-28(32)36-26(20-6-14(20)2)10-18-8-22(30)16(4)23(34-18)11-27(31)35-25;;/h13-26,29-30H,5-12H2,1-4H3;2*1H2/t13-,14-,15-,16-,17+,18+,19-,20-,21+,22+,23+,24+,25-,26-;;/m1../s1
InChIKeyNAGPFLNNGZLDAG-ZBPASEDWSA-N
XLogP1.36
TPSA174.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate?
The IUPAC name of (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate (CID 139179404) is (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate.
What is the SMILES notation for (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate?
The canonical SMILES for (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate is C[C@H]1[C@@H]2CC(=O)O[C@@H]([C@@H]3C[C@H]3C)C[C@@H]3C[C@H](O)[C@@H](C)[C@H](CC(=O)O[C@@H]([C@@H]4C[C@H]4C)C[C@H](C[C@@H]1O)O2)O3.O.O.
What is the InChIKey of (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate?
The InChIKey is NAGPFLNNGZLDAG-ZBPASEDWSA-N. The full InChI is InChI=1S/C28H44O8.2H2O/c1-13-5-19(13)25-9-17-7-21(29)15(3)24(33-17)12-28(32)36-26(20-6-14(20)2)10-18-8-22(30)16(4)23(34-18)11-27(31)35-25;;/h13-26,29-30H,5-12H2,1-4H3;2*1H2/t13-,14-,15-,16-,17+,18+,19-,20-,21+,22+,23+,24+,25-,26-;;/m1../s1.
What are the key properties of (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate?
(1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate has a molecular weight of 544.68 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,9S,10R,11S,15R,17S,19S,20R)-9,19-dihydroxy-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione;dihydrate is sourced from PubChem (CID 139179404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).