(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate

C25H35NO8 — CID 159881050

IUPAC(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate
SMILESC[C@@H]1/C=C\C(=O)CCC/C=C/c2cc(OCCN3CCCC3=O)cc(O)c2C(=O)O[C@H]1C.O.O
InChIInChI=1S/C25H31NO6.2H2O/c1-17-10-11-20(27)8-5-3-4-7-19-15-21(31-14-13-26-12-6-9-23(26)29)16-22(28)24(19)25(30)32-18(17)2;;/h4,7,10-11,15-18,28H,3,5-6,8-9,12-14H2,1-2H3;2*1H2/b7-4+,11-10-;;/t17-,18+;;/m1../s1
InChIKeyUSFQIPQABUUONX-MNLXQSKZSA-N
MW477.55 g/mol
LogP2.25
Rot. Bonds4

About (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate

(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate (PubChem CID 159881050) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate.

Molecular Properties

Compound Name(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate
PubChem CID159881050
Molecular FormulaC25H35NO8
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate
SMILESC[C@@H]1/C=C\C(=O)CCC/C=C/c2cc(OCCN3CCCC3=O)cc(O)c2C(=O)O[C@H]1C.O.O
InChIInChI=1S/C25H31NO6.2H2O/c1-17-10-11-20(27)8-5-3-4-7-19-15-21(31-14-13-26-12-6-9-23(26)29)16-22(28)24(19)25(30)32-18(17)2;;/h4,7,10-11,15-18,28H,3,5-6,8-9,12-14H2,1-2H3;2*1H2/b7-4+,11-10-;;/t17-,18+;;/m1../s1
InChIKeyUSFQIPQABUUONX-MNLXQSKZSA-N
XLogP2.25
TPSA156.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate with MolForge

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Related Compounds

(4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)
CID 159702815
N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide
CID 58750083
(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750273
(4S,12E)-18-hydroxy-16-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 102368707
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-[4-(1H-imidazol-2-yl)butoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304964
N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide
CID 143015459
N-[2-[(18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaen-16-yl)oxy]ethyl]acetamide
CID 91125834
16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3452146
[(4R)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
CID 162920719
18-hydroxy-4-methyl-16-[(2-methylnaphthalen-1-yl)methoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3799691
18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
CID 91446061
(4S,12Z)-18-hydroxy-4-methyl-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 101168039

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate?
The IUPAC name of (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate (CID 159881050) is (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate.
What is the SMILES notation for (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate?
The canonical SMILES for (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate is C[C@@H]1/C=C\C(=O)CCC/C=C/c2cc(OCCN3CCCC3=O)cc(O)c2C(=O)O[C@H]1C.O.O.
What is the InChIKey of (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate?
The InChIKey is USFQIPQABUUONX-MNLXQSKZSA-N. The full InChI is InChI=1S/C25H31NO6.2H2O/c1-17-10-11-20(27)8-5-3-4-7-19-15-21(31-14-13-26-12-6-9-23(26)29)16-22(28)24(19)25(30)32-18(17)2;;/h4,7,10-11,15-18,28H,3,5-6,8-9,12-14H2,1-2H3;2*1H2/b7-4+,11-10-;;/t17-,18+;;/m1../s1.
What are the key properties of (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate?
(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate has a molecular weight of 477.55 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate is sourced from PubChem (CID 159881050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).