$CC(C)=CCC(C)(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1)OC1CCCCO1$

名称: (5Z,13E)-(8R,9R,11R,12R,15R)-9-chloro-11,15-bis(tetrahydropyran-2-yloxy)-16,16,19-trimethyl-5,13,18-prostatrienoic acid

SMILES: CC(C)=CCC(C)(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]1OC1CCCCO1)OC1CCCCO1

Molecular Processing

Molecular formula

C33H53ClO6

Molecular weight

581.23

Exact mass

580.3531

XLogP

8.19

TPSA

74.22

H-bond donors

H-bond acceptors

Rotatable bonds

Heavy atoms

Rings

Aromatic rings

Saturated rings

Aliphatic rings

Stereo centers

Undefined stereo

Formal charge

Heteroatoms

Covalent units

Fraction Csp3

0.788

Molar refractivity

160.38

Supplementary Information

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